3-{[4-(dimethylamino)phenyl]methyl}-9-methoxy-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 401082
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(N(C)C)cc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCc3c(C1)cccc3)CCN(CC2)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C29H34N4O3/c1-30(2)24-10-8-21(9-11-24)19-31-14-13-25-28(26(36-3)18-27(34)33(25)17-16-31)29(35)32-15-12-22-6-4-5-7-23(22)20-32/h4-11,18H,12-17,19-20H2,1-3H3
• InChIKey: NDRZDFHRUWQPTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(dimethylamino)phenyl]methyl}-9-methoxy-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-{[4-(dimethylamino)phenyl]methyl}-9-methoxy-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 10-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-3-[4-(dimethylamino)benzyl]-9-methoxy-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): 0.2898498
• LogD (pH = 7.4): 1.9762532
• Log P: 2.3790379
• 摩尔折射率: 146.1497 cm^3
• 极化性: 54.32914 Å^3
• 极化表面积: 56.33 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: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.49
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 3