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

• ChemBase编号: 389808
• 分子式: C30H35N3O3
• 平均质量: 485.6172
• 单一同位素质量: 485.267842
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1cc(c(cc1C)C)C)CC2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCc3c(C1)cccc3)CCN(CC2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C30H35N3O3/c1-20-15-22(3)25(16-21(20)2)18-31-11-10-26-29(27(36-4)17-28(34)33(26)14-13-31)30(35)32-12-9-23-7-5-6-8-24(23)19-32/h5-8,15-17H,9-14,18-19H2,1-4H3
• InChIKey: RYOJEPHVMZSGOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3-[(2,4,5-trimethylphenyl)methyl]-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)-9-methoxy-3-[(2,4,5-trimethylphenyl)methyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 10-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-9-methoxy-3-(2,4,5-trimethylbenzyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4275334
• LogD (pH = 7.4): 3.1798775
• Log P: 3.811258
• 摩尔折射率: 146.8447 cm^3
• 极化性: 54.802967 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.89
• LOG S: -5.25
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3