N-(2-hydroxybutyl)-3,4-dimethyl-5-sulfamoylbenzamide

• ChemBase编号: 407756
• 分子式: C13H20N2O4S
• 平均质量: 300.3739
• 单一同位素质量: 300.11437813
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC(O)CC)cc(c1C)C)N
• Canonical SMILES: CCC(CNC(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C)O
• InChI: InChI=1S/C13H20N2O4S/c1-4-11(16)7-15-13(17)10-5-8(2)9(3)12(6-10)20(14,18)19/h5-6,11,16H,4,7H2,1-3H3,(H,15,17)(H2,14,18,19)
• InChIKey: GPEPVAJYCWTFLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxybutyl)-3,4-dimethyl-5-sulfamoylbenzamide
• IUPAC传统名: N-(2-hydroxybutyl)-3,4-dimethyl-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-N-(2-hydroxybutyl)-4,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 10.178451
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.92942286
• LogD (pH = 7.4): 0.92879087
• Log P: 0.92943114
• 摩尔折射率: 77.5085 cm^3
• 极化性: 30.017334 Å^3
• 极化表面积: 109.49 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: 4
• 质子供体: 3
• Log P: 0.78
• LOG S: -2.06
• 极化表面积: 109.49 Å^2
• 可自由旋转的化学键: 5