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

• ChemBase ID: 198020
• Molecular Formular: C29H27NO6
• Molecular Mass: 485.52778
• Monoisotopic Mass: 485.18383759
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)CCCNC(=O)OCc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCCCC(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C29H27NO6/c1-20-24-15-14-23(18-26(24)36-28(32)25(20)17-21-9-4-2-5-10-21)35-27(31)13-8-16-30-29(33)34-19-22-11-6-3-7-12-22/h2-7,9-12,14-15,18H,8,13,16-17,19H2,1H3,(H,30,33)
• InChIKey: FXDKVXJOXULLDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253930
• PubChem CID: 1752226

CALCULATED PROPERTIES

• Acid pKa: 14.986721
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.4280934
• LogD (pH = 7.4): 5.4280934
• Log P: 5.4280934
• Molar Refractivity: 134.5102 cm^3
• Polarizability: 52.25796 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds