2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

• ChemBase编号: 631154
• 分子式: C15H19N3O3S2
• 平均质量: 353.45966
• 单一同位素质量: 353.08678348
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)Cc1sc(nc1C)C)N
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H19N3O3S2/c1-10-14(22-11(2)18-10)9-15(19)17-8-7-12-3-5-13(6-4-12)23(16,20)21/h3-6H,7-9H2,1-2H3,(H,17,19)(H2,16,20,21)
• InChIKey: NKOLYXVOOFJVMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-2-(2,4-dimethyl-1,3-thiazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.223802
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.69067204
• LogD (pH = 7.4): 0.6919592
• Log P: 0.6925598
• 摩尔折射率: 89.6347 cm^3
• 极化性: 35.128025 Å^3
• 极化表面积: 102.15 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: 4
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.22
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 6