3-(3-cyclopentylpropanoyl)-9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 476448
• Molecular Formular: C27H35N3O5
• Molecular Mass: 481.5839
• Monoisotopic Mass: 481.25767124
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCC1CCCC1)CC2)OC)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)OC)CCN(CC2)C(=O)CCC1CCCC1
• InChI: InChI=1S/C27H35N3O5/c1-34-21-9-5-8-20(16-21)18-28-27(33)26-22-12-13-29(24(31)11-10-19-6-3-4-7-19)14-15-30(22)25(32)17-23(26)35-2/h5,8-9,16-17,19H,3-4,6-7,10-15,18H2,1-2H3,(H,28,33)
• InChIKey: BYCJYWOEBLOZAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-cyclopentylpropanoyl)-9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-(3-cyclopentylpropanoyl)-9-methoxy-N-[(3-methoxyphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-(3-cyclopentylpropanoyl)-9-methoxy-N-(3-methoxybenzyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.957712
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6542819
• LogD (pH = 7.4): 1.654283
• Log P: 1.654283
• Molar Refractivity: 135.4139 cm^3
• Polarizability: 51.341595 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.88
• LOG S: -5.21
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 6