9-methoxy-3-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-10-(thiomorpholine-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 356145
• 分子式: C24H29N3O4S2
• 平均质量: 487.63476
• 单一同位素质量: 487.15994842
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1scc3c1CCCC3)CC2)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(CC2)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C24H29N3O4S2/c1-31-19-14-20(28)27-9-8-25(24(30)22-17-5-3-2-4-16(17)15-33-22)7-6-18(27)21(19)23(29)26-10-12-32-13-11-26/h14-15H,2-13H2,1H3
• InChIKey: WSQKNRJXCVCABF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-10-(thiomorpholine-4-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 9-methoxy-3-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-10-(thiomorpholine-4-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 9-methoxy-3-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-10-(4-thiomorpholinylcarbonyl)-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): 1.5895197
• LogD (pH = 7.4): 1.5895224
• Log P: 1.5895224
• 摩尔折射率: 133.8602 cm^3
• 极化性: 49.49397 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: 2.03
• LOG S: -4.37
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 2