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

• ChemBase ID: 195915
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)CCCNC(=O)OCc1ccccc1)cc2)C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)c(c2C)C)CCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C23H23NO6/c1-15-16(2)22(26)30-20-13-18(10-11-19(15)20)29-21(25)9-6-12-24-23(27)28-14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,24,27)
• InChIKey: DABZUDVNSKPSDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251825
• PubChem CID: 1799639

CALCULATED PROPERTIES

• Acid pKa: 14.9873905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8497207
• LogD (pH = 7.4): 3.8497207
• Log P: 3.8497207
• Molar Refractivity: 109.8142 cm^3
• Polarizability: 42.683876 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds