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

• ChemBase编号: 387238
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1cc(c(cc1C)OC)C)CC2)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(CC2)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C25H33N3O4/c1-17-14-21(31-3)18(2)13-19(17)16-26-10-7-20-24(25(30)27-8-5-6-9-27)22(32-4)15-23(29)28(20)12-11-26/h13-15H,5-12,16H2,1-4H3
• InChIKey: QMDICGJCVOVZNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-[(4-methoxy-2,5-dimethylphenyl)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-methoxy-2,5-dimethylphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 9-methoxy-3-(4-methoxy-2,5-dimethylbenzyl)-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): -0.32290426
• LogD (pH = 7.4): 1.3577316
• Log P: 1.7816013
• 摩尔折射率: 127.8855 cm^3
• 极化性: 47.80879 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.4
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3