N-[1-(1H-imidazol-1-yl)butan-2-yl]-3-methyl-1-benzothiophene-2-carboxamide

• ChemBase编号: 865071
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: c1(sc2c(c1C)cccc2)C(=O)NC(Cn1cncc1)CC
• Canonical SMILES: CCC(NC(=O)c1sc2c(c1C)cccc2)Cn1cncc1
• InChI: InChI=1S/C17H19N3OS/c1-3-13(10-20-9-8-18-11-20)19-17(21)16-12(2)14-6-4-5-7-15(14)22-16/h4-9,11,13H,3,10H2,1-2H3,(H,19,21)
• InChIKey: VVKOSIDGSLXJAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)butan-2-yl]-3-methyl-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)butan-2-yl]-3-methyl-1-benzothiophene-2-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)propyl]-3-methyl-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.192429
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8840075
• LogD (pH = 7.4): 3.3483763
• Log P: 3.415472
• 摩尔折射率: 89.0818 cm^3
• 极化性: 34.875202 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.05
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5