N-ethyl-2-[2-(1H-imidazol-1-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 826949
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NCC)NC(=O)Cn1cncc1
• Canonical SMILES: CCNC(=O)c1c(NC(=O)Cn2cncc2)sc2c1CCCC2
• InChI: InChI=1S/C16H20N4O2S/c1-2-18-15(22)14-11-5-3-4-6-12(11)23-16(14)19-13(21)9-20-8-7-17-10-20/h7-8,10H,2-6,9H2,1H3,(H,18,22)(H,19,21)
• InChIKey: MRKMSKWCGCWVTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[2-(1H-imidazol-1-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: N-ethyl-2-[2-(imidazol-1-yl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: N-ethyl-2-[(1H-imidazol-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.126837
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0791774
• LogD (pH = 7.4): 2.542846
• Log P: 2.602993
• 摩尔折射率: 90.6811 cm^3
• 极化性: 33.33853 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.37
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5