3-(2-chlorobenzoyl)-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: 324779
• 分子式: C27H26ClN3O4
• 平均质量: 491.96604
• 单一同位素质量: 491.16118401
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1c(Cl)cccc1)CC2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCc3c(C1)cccc3)CCN(CC2)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C27H26ClN3O4/c1-35-23-16-24(32)31-15-14-29(26(33)20-8-4-5-9-21(20)28)13-11-22(31)25(23)27(34)30-12-10-18-6-2-3-7-19(18)17-30/h2-9,16H,10-15,17H2,1H3
• InChIKey: KRCFXYIHPOEGOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorobenzoyl)-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: 3-(2-chlorobenzoyl)-10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 3-(2-chlorobenzoyl)-10-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-9-methoxy-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• 摩尔折射率: 136.855 cm^3
• 极化性: 50.88014 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.231632
• LogD (pH = 7.4): 2.2316344
• Log P: 2.2316344

Provided by Chembridge

• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -5.23