N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-3-sulfamoylthiophene-2-carboxamide

• ChemBase编号: 431040
• 分子式: C13H17N3O3S3
• 平均质量: 359.48738
• 单一同位素质量: 359.04320442
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1sccc1S(=O)(=O)N)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C13H17N3O3S3/c1-8(2)12-15-9(7-21-12)6-16(3)13(17)11-10(4-5-20-11)22(14,18)19/h4-5,7-8H,6H2,1-3H3,(H2,14,18,19)
• InChIKey: ZECIMWBWYHSZCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-3-sulfamoylthiophene-2-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-sulfamoylthiophene-2-carboxamide
• 别名: 3-(aminosulfonyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 8.990293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6207565
• LogD (pH = 7.4): 1.6117232
• Log P: 1.621475
• 摩尔折射率: 86.9185 cm^3
• 极化性: 33.78836 Å^3
• 极化表面积: 93.36 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: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.16
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 5