4-[({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]benzene-1-sulfonamide

• ChemBase编号: 747201
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: S(=O)(=O)(c1ccc(cc1)CNCc1nc(no1)c1c(C)cccc1)N
• Canonical SMILES: Cc1ccccc1c1noc(n1)CNCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H18N4O3S/c1-12-4-2-3-5-15(12)17-20-16(24-21-17)11-19-10-13-6-8-14(9-7-13)25(18,22)23/h2-9,19H,10-11H2,1H3,(H2,18,22,23)
• InChIKey: CRRWCEUFGHWASE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]benzenesulfonamide
• 别名: 4-[({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.217517
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6165323
• LogD (pH = 7.4): 2.6727052
• Log P: 2.735413
• 摩尔折射率: 106.4719 cm^3
• 极化性: 37.556816 Å^3
• 极化表面积: 111.11 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: 6
• 质子供体: 2
• Log P: 0.48
• LOG S: -1.22
• 极化表面积: 111.11 Å^2
• 可自由旋转的化学键: 6