3-[(2,4-dimethoxy-3-methylphenyl)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: 427240
• 分子式: C25H33N3O5
• 平均质量: 455.54662
• 单一同位素质量: 455.24202117
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(c(c(cc1)OC)C)OC)CC2)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(CC2)Cc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C25H33N3O5/c1-17-20(31-2)8-7-18(24(17)33-4)16-26-12-9-19-23(25(30)27-10-5-6-11-27)21(32-3)15-22(29)28(19)14-13-26/h7-8,15H,5-6,9-14,16H2,1-4H3
• InChIKey: SXPVWKGIDVMQIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,4-dimethoxy-3-methylphenyl)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-[(2,4-dimethoxy-3-methylphenyl)methyl]-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 3-(2,4-dimethoxy-3-methylbenzyl)-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): -0.36566046
• LogD (pH = 7.4): 0.9745587
• Log P: 1.1105087
• 摩尔折射率: 129.3075 cm^3
• 极化性: 48.575665 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: 2.16
• LOG S: -2.47
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 3