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

• ChemBase编号: 621215
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: c1(sc2c(c1)cccc2)C(=O)NC(c1n(ccn1)C)CCC
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C17H19N3OS/c1-3-6-13(16-18-9-10-20(16)2)19-17(21)15-11-12-7-4-5-8-14(12)22-15/h4-5,7-11,13H,3,6H2,1-2H3,(H,19,21)
• InChIKey: LHBKUNINWHOVSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[1-(1-methylimidazol-2-yl)butyl]-1-benzothiophene-2-carboxamide
• 别名: N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.429117
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9848566
• LogD (pH = 7.4): 3.4796567
• Log P: 3.4947274
• 摩尔折射率: 88.5673 cm^3
• 极化性: 34.87692 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: 4.15
• LOG S: -5.03
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5