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

• ChemBase ID: 197046
• Molecular Formular: C28H25NO6
• Molecular Mass: 471.5012
• Monoisotopic Mass: 471.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)CCNC(=O)OCc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCCC(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C28H25NO6/c1-19-23-13-12-22(17-25(23)35-27(31)24(19)16-20-8-4-2-5-9-20)34-26(30)14-15-29-28(32)33-18-21-10-6-3-7-11-21/h2-13,17H,14-16,18H2,1H3,(H,29,32)
• InChIKey: NORSCWVBWHANHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252956
• PubChem CID: 1750229

CALCULATED PROPERTIES

• Acid pKa: 14.393864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.139432
• LogD (pH = 7.4): 5.139432
• Log P: 5.139432
• Molar Refractivity: 129.7552 cm^3
• Polarizability: 50.417706 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds