Chemical Properties of 3'-benzoylindicine

3'-benzoylindicine

InChI
InChI=1S/C22H29NO6/c1-14(2)22(27,15(3)29-20(25)16-7-5-4-6-8-16)21(26)28-13-17-9-11-23-12-10-18(24)19(17)23/h4-9,14-15,18-19,24,27H,10-13H2,1-3H3/t15-,18+,19+,22+/m1/s1
InChI Key
QRFQYTMJHJMQOP-KRDZULTMSA-N
Formula
C22H29NO6
SMILES
CC(C)C(O)(C(=O)OCC1=CCN2CCC(O)C12)C(C)OC(=O)c1ccccc1
Molecular Weight1
403.47
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Physical Properties

Property Value Unit Source
ω 0.9813 Relay (1.0) Calculated Property
ΔfG° -399.65 kJ/mol Relay (1.0-beta) Calculated Property
ΔfH°gas -883.85 kJ/mol Relay (1.0) Calculated Property
ΔvapH° 138.87 kJ/mol Relay (1.0) Calculated Property
IE 8.40 eV Relay (1.0) Calculated Property
log10WS -2.25 Relay (1.0) Calculated Property
logPoct/wat 1.537 Crippen Calculated Property
McVol 307.660 ml/mol McGowan Calculated Property
Pc 978.05 kPa Relay (1.0-beta) Calculated Property
Inp 2727.00 NIST
Tboil 679.92 K Relay (1.0) Calculated Property
Tc 973.87 K Relay (1.0) Calculated Property
Tfus 425.74 K Relay (1.0) Calculated Property
Vc 1.107 m3/kmol Relay (1.0) Calculated Property

Similar Compounds

Benazepril Me. Mephenesin, 2-(N,N-dimethylaminomethyl)-ferroceneboronate. Ethylmorphine, trimethylsilyl ether. Nicocodine. Paclitaxel. Dihydroergokryptine. Morphinan-6-ol, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, acetate (ester), (5«alpha»,6«alpha»)-. N6-(cyclotetramethylene-tertbutylsilyl)-Adenosine, 2',3',5'-tris-O-TBDMS. Hydromorphone, tert-butyldimethylsilyl ether. Buprenorphine. Brucine. Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'«alpha»,10«alpha»)-. Triazolo[4,5-d]pyrimidin-7-ol,3h-v-, 5-amino-3-(2',3'-o-isopropylidene-beta-d-ribofuranosyl)-, 5'-diphenyl phosphate (keto form). Crinan-11-ol, 1,2-didehydro-3-methoxy-, (3«beta»,5«alpha»,11R,13«beta»,19«alpha»)-. Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'«alpha»)-.

Find more compounds similar to 3'-benzoylindicine.

Sources

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