N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-3-sulfamoylthiophene-2-carboxamide

• ChemBase编号: 613635
• 分子式: C16H16N4O3S2
• 平均质量: 376.45324
• 单一同位素质量: 376.06638239
• SMILES: c1(c(C(=O)NC(Cn2cncc2)c2ccccc2)scc1)S(=O)(=O)N
• Canonical SMILES: O=C(c1sccc1S(=O)(=O)N)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C16H16N4O3S2/c17-25(22,23)14-6-9-24-15(14)16(21)19-13(10-20-8-7-18-11-20)12-4-2-1-3-5-12/h1-9,11,13H,10H2,(H,19,21)(H2,17,22,23)
• InChIKey: KKEFYWMDKJUQED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-3-sulfamoylthiophene-2-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)-1-phenylethyl]-3-sulfamoylthiophene-2-carboxamide
• 别名: 3-(aminosulfonyl)-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.980309
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7263617
• LogD (pH = 7.4): 1.1808656
• Log P: 1.2576414
• 摩尔折射率: 95.3042 cm^3
• 极化性: 36.88783 Å^3
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.45
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 6