N-methyl-4-sulfamoyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}butanamide

• ChemBase编号: 685150
• 分子式: C13H17N3O3S3
• 平均质量: 359.48738
• 单一同位素质量: 359.04320442
• SMILES: S(=O)(=O)(N)CCCC(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)CCCS(=O)(=O)N
• InChI: InChI=1S/C13H17N3O3S3/c1-16(12(17)5-3-7-22(14,18)19)8-10-9-21-13(15-10)11-4-2-6-20-11/h2,4,6,9H,3,5,7-8H2,1H3,(H2,14,18,19)
• InChIKey: VKNMEBBZOZLHEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-sulfamoyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}butanamide
• IUPAC传统名: N-methyl-4-sulfamoyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}butanamide
• 别名: 4-(aminosulfonyl)-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 11.700947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5276362
• LogD (pH = 7.4): 0.52764297
• Log P: 0.5276626
• 摩尔折射率: 96.6356 cm^3
• 极化性: 34.730423 Å^3
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.4
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 7