N,3,4-trimethyl-5-sulfamoyl-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide

• ChemBase编号: 623064
• 分子式: C15H19N3O3S2
• 平均质量: 353.45966
• 单一同位素质量: 353.08678348
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C(c2nccs2)C)C)cc(c1C)C)N
• Canonical SMILES: CC(N(C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C)C)c1nccs1
• InChI: InChI=1S/C15H19N3O3S2/c1-9-7-12(8-13(10(9)2)23(16,20)21)15(19)18(4)11(3)14-17-5-6-22-14/h5-8,11H,1-4H3,(H2,16,20,21)
• InChIKey: DVIIRKQMNNSFKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,4-trimethyl-5-sulfamoyl-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
• IUPAC传统名: N,3,4-trimethyl-5-sulfamoyl-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
• 别名: 3-(aminosulfonyl)-N,4,5-trimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 10.175696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.929133
• LogD (pH = 7.4): 1.928662
• Log P: 1.9293084
• 摩尔折射率: 90.812 cm^3
• 极化性: 34.93432 Å^3
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.72
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 4