3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase ID: 196237
• Molecular Formular: C31H31NO6
• Molecular Mass: 513.58094
• Monoisotopic Mass: 513.21513772
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)CCCCCNC(=O)OCc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCCCCCC(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C31H31NO6/c1-22-26-17-16-25(20-28(26)38-30(34)27(22)19-23-11-5-2-6-12-23)37-29(33)15-9-4-10-18-32-31(35)36-21-24-13-7-3-8-14-24/h2-3,5-8,11-14,16-17,20H,4,9-10,15,18-19,21H2,1H3,(H,32,35)
• InChIKey: DUHGKWRHNFJXPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 3-benzyl-4-methyl-2-oxochromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

Database IDs

• PubChem SID: 164252147
• PubChem CID: 4313248

CALCULATED PROPERTIES

• Acid pKa: 15.217985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.3172307
• LogD (pH = 7.4): 6.3172307
• Log P: 6.3172307
• Molar Refractivity: 143.7122 cm^3
• Polarizability: 55.939648 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds