3-[(2,5-dimethoxyphenyl)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: 335336
• 分子式: C24H31N3O5
• 平均质量: 441.52004
• 单一同位素质量: 441.22637111
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(ccc(c1)OC)OC)CC2)C(=O)N1CCCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2n(CC1)c(=O)cc(c2C(=O)N1CCCC1)OC)OC
• InChI: InChI=1S/C24H31N3O5/c1-30-18-6-7-20(31-2)17(14-18)16-25-11-8-19-23(24(29)26-9-4-5-10-26)21(32-3)15-22(28)27(19)13-12-25/h6-7,14-15H,4-5,8-13,16H2,1-3H3
• InChIKey: BMIROOXUNFRMNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,5-dimethoxyphenyl)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-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 3-(2,5-dimethoxybenzyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.73718387
• LogD (pH = 7.4): 0.49640805
• Log P: 0.5970873
• 摩尔折射率: 124.2663 cm^3
• 极化性: 46.81121 Å^3
• 极化表面积: 71.55 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: 6
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.0
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 3