2-(1H-imidazol-2-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)benzamide

• ChemBase编号: 628076
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: c1(c2c(sc1)CCCC2)CNC(=O)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C19H19N3OS/c23-19(16-7-2-1-6-15(16)18-20-9-10-21-18)22-11-13-12-24-17-8-4-3-5-14(13)17/h1-2,6-7,9-10,12H,3-5,8,11H2,(H,20,21)(H,22,23)
• InChIKey: MJNGSJWWOGBDTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-2-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)benzamide
• IUPAC传统名: 2-(1H-imidazol-2-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)benzamide
• 别名: 2-(1H-imidazol-2-yl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.355222
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4773173
• LogD (pH = 7.4): 4.0244904
• Log P: 4.0434713
• 摩尔折射率: 107.2282 cm^3
• 极化性: 36.796757 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.42
• LOG S: -4.58
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4