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

• ChemBase编号: 478805
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(OCC)cccc1)CC2)C(=O)N1CCCC1
• Canonical SMILES: CCOc1ccccc1CN1CCc2n(CC1)c(=O)cc(c2C(=O)N1CCCC1)OC
• InChI: InChI=1S/C24H31N3O4/c1-3-31-20-9-5-4-8-18(20)17-25-13-10-19-23(24(29)26-11-6-7-12-26)21(30-2)16-22(28)27(19)15-14-25/h4-5,8-9,16H,3,6-7,10-15,17H2,1-2H3
• InChIKey: PAPICTCRPWWYQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-ethoxyphenyl)methyl]-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 3-[(2-ethoxyphenyl)methyl]-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 3-(2-ethoxybenzyl)-9-methoxy-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.45961523
• LogD (pH = 7.4): 0.94672924
• Log P: 1.1115665
• 摩尔折射率: 122.5517 cm^3
• 极化性: 46.12135 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.86
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3