N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-3-sulfamoylthiophene-2-carboxamide

• ChemBase编号: 692072
• 分子式: C17H21N3O5S2
• 平均质量: 411.49574
• 单一同位素质量: 411.09226279
• SMILES: c1(c(C(=O)Nc2cc(c(NC(=O)C(C)(C)C)cc2)OC)scc1)S(=O)(=O)N
• Canonical SMILES: COc1cc(ccc1NC(=O)C(C)(C)C)NC(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C17H21N3O5S2/c1-17(2,3)16(22)20-11-6-5-10(9-12(11)25-4)19-15(21)14-13(7-8-26-14)27(18,23)24/h5-9H,1-4H3,(H,19,21)(H,20,22)(H2,18,23,24)
• InChIKey: PTCCSHFBEWZOPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-3-sulfamoylthiophene-2-carboxamide
• IUPAC传统名: N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-3-sulfamoylthiophene-2-carboxamide
• 别名: 3-(aminosulfonyl)-N-{4-[(2,2-dimethylpropanoyl)amino]-3-methoxyphenyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.839409
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4634407
• LogD (pH = 7.4): 2.4497745
• Log P: 2.4636183
• 摩尔折射率: 105.6679 cm^3
• 极化性: 39.951385 Å^3
• 极化表面积: 127.59 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: 5
• 质子供体: 3
• Log P: 0.78
• LOG S: -2.87
• 极化表面积: 127.59 Å^2
• 可自由旋转的化学键: 6