3-[(4-ethylphenyl)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: 353904
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(cc1)CC)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCc3c(C1)cccc3)CCN(CC2)Cc1ccc(cc1)CC
• InChI: InChI=1S/C29H33N3O3/c1-3-21-8-10-22(11-9-21)19-30-14-13-25-28(26(35-2)18-27(33)32(25)17-16-30)29(34)31-15-12-23-6-4-5-7-24(23)20-31/h4-11,18H,3,12-17,19-20H2,1-2H3
• InChIKey: RKSHKVLSZCSRJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-ethylphenyl)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-ethylphenyl)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-ethylbenzyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1898339
• LogD (pH = 7.4): 2.8464649
• Log P: 3.228984
• 摩尔折射率: 141.3633 cm^3
• 极化性: 53.115265 Å^3
• 极化表面积: 53.09 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: 4.52
• LOG S: -4.7
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3