N-(furan-2-ylmethyl)-9-methoxy-3-{[3-(2-methylphenyl)phenyl]methyl}-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 609119
• 分子式: C30H31N3O4
• 平均质量: 497.58484
• 单一同位素质量: 497.23145649
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c2c(C)cccc2)ccc1)OC)C(=O)NCc1occc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(CC2)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C30H31N3O4/c1-21-7-3-4-11-25(21)23-9-5-8-22(17-23)20-32-13-12-26-29(30(35)31-19-24-10-6-16-37-24)27(36-2)18-28(34)33(26)15-14-32/h3-11,16-18H,12-15,19-20H2,1-2H3,(H,31,35)
• InChIKey: IXTPMRVSACEDBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-9-methoxy-3-{[3-(2-methylphenyl)phenyl]methyl}-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-9-methoxy-3-{[3-(2-methylphenyl)phenyl]methyl}-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-(2-furylmethyl)-9-methoxy-3-[(2'-methyl-3-biphenylyl)methyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 13.531767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9859985
• LogD (pH = 7.4): 2.7082386
• Log P: 3.2283227
• 摩尔折射率: 146.0831 cm^3
• 极化性: 56.13253 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.54
• LOG S: -5.49
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 6