4-(cyclopropylsulfamoyl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]benzamide

• ChemBase编号: 685023
• 分子式: C14H16N4O3S2
• 平均质量: 352.43184
• 单一同位素质量: 352.06638239
• SMILES: S(=O)(=O)(NC1CC1)c1ccc(C(=O)NCc2c(nns2)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC1CC1)NCc1snnc1C
• InChI: InChI=1S/C14H16N4O3S2/c1-9-13(22-18-16-9)8-15-14(19)10-2-6-12(7-3-10)23(20,21)17-11-4-5-11/h2-3,6-7,11,17H,4-5,8H2,1H3,(H,15,19)
• InChIKey: KADLAWUTGFGHQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylsulfamoyl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]benzamide
• IUPAC传统名: 4-(cyclopropylsulfamoyl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]benzamide
• 别名: 4-[(cyclopropylamino)sulfonyl]-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.887119
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9198371
• LogD (pH = 7.4): 0.91860276
• Log P: 0.91985387
• 摩尔折射率: 87.5851 cm^3
• 极化性: 33.48755 Å^3
• 极化表面积: 101.05 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: 2
• Log P: 1.55
• LOG S: -3.09
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 5