9-methoxy-3-{[4-(2-methylphenyl)phenyl]methyl}-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 485851
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(c2c(C)cccc2)cc1)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(CC2)Cc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C29H33N3O3/c1-21-7-3-4-8-24(21)23-11-9-22(10-12-23)20-30-16-13-25-28(29(34)31-14-5-6-15-31)26(35-2)19-27(33)32(25)18-17-30/h3-4,7-12,19H,5-6,13-18,20H2,1-2H3
• InChIKey: DPNQGFUWMUDLQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-{[4-(2-methylphenyl)phenyl]methyl}-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 9-methoxy-3-{[4-(2-methylphenyl)phenyl]methyl}-10-(pyrrolidine-1-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 9-methoxy-3-[(2'-methyl-4-biphenylyl)methyl]-10-(1-pyrrolidinylcarbonyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9305794
• LogD (pH = 7.4): 2.623902
• Log P: 3.0730765
• 摩尔折射率: 141.5173 cm^3
• 极化性: 54.488518 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.75
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4