N-methyl-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzene-1-sulfonamide

• ChemBase编号: 603790
• 分子式: C16H15N3O3S
• 平均质量: 329.3736
• 单一同位素质量: 329.08341236
• SMILES: S(=O)(=O)(c1ccc(c2cc(c3nc(on3)C)ccc2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)c1cccc(c1)c1noc(n1)C
• InChI: InChI=1S/C16H15N3O3S/c1-11-18-16(19-22-11)14-5-3-4-13(10-14)12-6-8-15(9-7-12)23(20,21)17-2/h3-10,17H,1-2H3
• InChIKey: IYGDSOIYZUGNRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzenesulfonamide
• 别名: N-methyl-3'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.188961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9198904
• LogD (pH = 7.4): 2.9192538
• Log P: 2.9198985
• 摩尔折射率: 98.7167 cm^3
• 极化性: 35.53055 Å^3
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.89
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 3