methyl 3-[(6-chloro-4-oxo-4H-chromen-3-yl)methyl]-9-(cyclopentyloxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 560834
• Molecular Formular: C26H27ClN2O6
• Molecular Mass: 498.95538
• Monoisotopic Mass: 498.15576427
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(=O)c3c(oc1)ccc(c3)Cl)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)Cc1coc2c(c1=O)cc(cc2)Cl
• InChI: InChI=1S/C26H27ClN2O6/c1-33-26(32)24-20-8-9-28(14-16-15-34-21-7-6-17(27)12-19(21)25(16)31)10-11-29(20)23(30)13-22(24)35-18-4-2-3-5-18/h6-7,12-13,15,18H,2-5,8-11,14H2,1H3
• InChIKey: VBEGXJZKRUZGOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(6-chloro-4-oxo-4H-chromen-3-yl)methyl]-9-(cyclopentyloxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[(6-chloro-4-oxochromen-3-yl)methyl]-9-(cyclopentyloxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[(6-chloro-4-oxo-4H-chromen-3-yl)methyl]-9-(cyclopentyloxy)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0392897
• LogD (pH = 7.4): 2.7584045
• Log P: 2.7825606
• Molar Refractivity: 132.7164 cm^3
• Polarizability: 50.366985 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.67
• LOG S: -3.02
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5