3-(4-methyl-1,3-thiazol-5-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide

• ChemBase编号: 864341
• 分子式: C14H17N3O3S2
• 平均质量: 339.43308
• 单一同位素质量: 339.07113342
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)CCc2c(ncs2)C)cc1)N
• Canonical SMILES: O=C(CCc1scnc1C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H17N3O3S2/c1-10-13(21-9-17-10)6-7-14(18)16-8-11-2-4-12(5-3-11)22(15,19)20/h2-5,9H,6-8H2,1H3,(H,16,18)(H2,15,19,20)
• InChIKey: GSMFFVFWRKYKGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide
• 别名: N-[4-(aminosulfonyl)benzyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.217241
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7250618
• LogD (pH = 7.4): 0.7248127
• Log P: 0.7254025
• 摩尔折射率: 85.194 cm^3
• 极化性: 33.37471 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: -0.35
• LOG S: -2.69
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 6