2-[(2-methyl-5-sulfamoylphenyl)formamido]-N-(1,3-thiazol-2-yl)acetamide

• ChemBase编号: 428212
• 分子式: C13H14N4O4S2
• 平均质量: 354.40466
• 单一同位素质量: 354.04564695
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC(=O)Nc2nccs2)c(cc1)C)N
• Canonical SMILES: O=C(Nc1nccs1)CNC(=O)c1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C13H14N4O4S2/c1-8-2-3-9(23(14,20)21)6-10(8)12(19)16-7-11(18)17-13-15-4-5-22-13/h2-6H,7H2,1H3,(H,16,19)(H2,14,20,21)(H,15,17,18)
• InChIKey: AAUPRJDLVQAISJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methyl-5-sulfamoylphenyl)formamido]-N-(1,3-thiazol-2-yl)acetamide
• IUPAC传统名: 2-[(2-methyl-5-sulfamoylphenyl)formamido]-N-(1,3-thiazol-2-yl)acetamide
• 别名: 5-(aminosulfonyl)-2-methyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.051214
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.4223302
• LogD (pH = 7.4): 0.4214669
• Log P: 0.42234233
• 摩尔折射率: 86.2758 cm^3
• 极化性: 32.65675 Å^3
• 极化表面积: 131.25 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: 5
• 质子供体: 3
• Log P: 0.78
• LOG S: -2.45
• 极化表面积: 131.25 Å^2
• 可自由旋转的化学键: 5