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

• ChemBase编号: 358446
• 分子式: C25H34N4O5
• 平均质量: 470.56126
• 单一同位素质量: 470.25292021
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(cc(cc1)OC)OC)CC2)C(=O)N1CCN(CC1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCN(CC1)C)CCN(CC2)Cc1ccc(cc1OC)OC
• InChI: InChI=1S/C25H34N4O5/c1-26-9-12-28(13-10-26)25(31)24-20-7-8-27(11-14-29(20)23(30)16-22(24)34-4)17-18-5-6-19(32-2)15-21(18)33-3/h5-6,15-16H,7-14,17H2,1-4H3
• InChIKey: LXEBQNDCHUSCSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,4-dimethoxyphenyl)methyl]-9-methoxy-10-(4-methylpiperazine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 3-[(2,4-dimethoxyphenyl)methyl]-9-methoxy-10-(4-methylpiperazine-1-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 3-(2,4-dimethoxybenzyl)-9-methoxy-10-[(4-methyl-1-piperazinyl)carbonyl]-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.8383877
• LogD (pH = 7.4): -0.21826088
• Log P: 0.038409416
• 摩尔折射率: 132.7754 cm^3
• 极化性: 50.178432 Å^3
• 极化表面积: 74.79 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: 7
• 质子供体: 0
• Log P: 1.64
• LOG S: -0.37
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 3