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

• ChemBase ID: 196274
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)CCCCCNC(=O)OCc1ccccc1)cc2)C)C
• Canonical SMILES: O=C(OCc1ccccc1)NCCCCCC(=O)Oc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C25H27NO6/c1-17-18(2)24(28)32-22-15-20(12-13-21(17)22)31-23(27)11-7-4-8-14-26-25(29)30-16-19-9-5-3-6-10-19/h3,5-6,9-10,12-13,15H,4,7-8,11,14,16H2,1-2H3,(H,26,29)
• InChIKey: NAKPIQDDIACSPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252184
• PubChem CID: 1800487

CALCULATED PROPERTIES

• Acid pKa: 15.218666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7388577
• LogD (pH = 7.4): 4.7388577
• Log P: 4.7388577
• Molar Refractivity: 119.0162 cm^3
• Polarizability: 46.358692 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds