8-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine

• ChemBase编号: 496943
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C16H19N3OS/c20-16(15-8-12-4-1-2-5-14(12)21-15)18-6-3-7-19-11-17-9-13(19)10-18/h8-9,11H,1-7,10H2
• InChIKey: CSVIQXPAFUYQHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine
• IUPAC传统名: 8-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine
• 别名: 8-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9318317
• LogD (pH = 7.4): 2.374461
• Log P: 2.4069283
• 摩尔折射率: 84.478 cm^3
• 极化性: 31.363386 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.1
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 1