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

• ChemBase ID: 196744
• Molecular Formular: C31H31NO6
• Molecular Mass: 513.58094
• Monoisotopic Mass: 513.21513772
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)C(NC(=O)OCc1ccccc1)CCCC)Cc1ccccc1
• Canonical SMILES: CCCCC(C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C31H31NO6/c1-3-4-15-27(32-31(35)36-20-23-13-9-6-10-14-23)30(34)37-24-16-17-25-21(2)26(29(33)38-28(25)19-24)18-22-11-7-5-8-12-22/h5-14,16-17,19,27H,3-4,15,18,20H2,1-2H3,(H,32,35)
• InChIKey: NWAYVLYMCWQMJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252654
• PubChem CID: 4437187

CALCULATED PROPERTIES

• Acid pKa: 12.967967
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.8828435
• LogD (pH = 7.4): 6.882842
• Log P: 6.8828435
• Molar Refractivity: 143.2757 cm^3
• Polarizability: 55.93949 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds