3-(3-chlorothiophene-2-carbonyl)-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: 398419
• 分子式: C25H24ClN3O4S
• 平均质量: 497.99376
• 单一同位素质量: 497.11760494
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1c(ccs1)Cl)CC2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCc3c(C1)cccc3)CCN(CC2)C(=O)c1sccc1Cl
• InChI: InChI=1S/C25H24ClN3O4S/c1-33-20-14-21(30)29-12-11-27(25(32)23-18(26)8-13-34-23)10-7-19(29)22(20)24(31)28-9-6-16-4-2-3-5-17(16)15-28/h2-5,8,13-14H,6-7,9-12,15H2,1H3
• InChIKey: QUKBHVYDSHWOJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorothiophene-2-carbonyl)-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-(3-chlorothiophene-2-carbonyl)-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-[(3-chloro-2-thienyl)carbonyl]-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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1445136
• LogD (pH = 7.4): 2.1445158
• Log P: 2.1445158
• 摩尔折射率: 133.7449 cm^3
• 极化性: 49.613472 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.99
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 2