N-(1H-imidazol-2-ylmethyl)-N,4-dimethyl-5-phenylthiophene-2-carboxamide

• ChemBase编号: 568383
• 分子式: C17H17N3OS
• 平均质量: 311.40138
• 单一同位素质量: 311.10923318
• SMILES: c1(sc(c(c1)C)c1ccccc1)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: CN(C(=O)c1cc(c(s1)c1ccccc1)C)Cc1ncc[nH]1
• InChI: InChI=1S/C17H17N3OS/c1-12-10-14(22-16(12)13-6-4-3-5-7-13)17(21)20(2)11-15-18-8-9-19-15/h3-10H,11H2,1-2H3,(H,18,19)
• InChIKey: ZRQVAXXDSBVIHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N,4-dimethyl-5-phenylthiophene-2-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N,4-dimethyl-5-phenylthiophene-2-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-N,4-dimethyl-5-phenylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.607089
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3903973
• LogD (pH = 7.4): 2.9959347
• Log P: 3.020642
• 摩尔折射率: 88.6756 cm^3
• 极化性: 34.6277 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 2.67
• LOG S: -3.75
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4