4-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]sulfamoyl}-N-propylbenzamide

• ChemBase编号: 483771
• 分子式: C15H20N4O3S2
• 平均质量: 368.4743
• 单一同位素质量: 368.09768252
• SMILES: S(=O)(=O)(N(Cc1c(nns1)C)C)c1ccc(C(=O)NCCC)cc1
• Canonical SMILES: CCCNC(=O)c1ccc(cc1)S(=O)(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C15H20N4O3S2/c1-4-9-16-15(20)12-5-7-13(8-6-12)24(21,22)19(3)10-14-11(2)17-18-23-14/h5-8H,4,9-10H2,1-3H3,(H,16,20)
• InChIKey: IOLYZACSIWMVTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]sulfamoyl}-N-propylbenzamide
• IUPAC传统名: 4-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]sulfamoyl}-N-propylbenzamide
• 别名: 4-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}sulfonyl)-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 13.987769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5572947
• LogD (pH = 7.4): 1.5572957
• Log P: 1.5572958
• 摩尔折射率: 94.5432 cm^3
• 极化性: 36.02247 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.95
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 6