3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(methylsulfamoyl)ethyl]propanamide

• ChemBase编号: 449656
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: c1(nc(on1)CCC(=O)NCCS(=O)(=O)NC)c1c(C)cccc1
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C15H20N4O4S/c1-11-5-3-4-6-12(11)15-18-14(23-19-15)8-7-13(20)17-9-10-24(21,22)16-2/h3-6,16H,7-10H2,1-2H3,(H,17,20)
• InChIKey: PPZSCZALCBCMSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(methylsulfamoyl)ethyl]propanamide
• IUPAC传统名: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(methylsulfamoyl)ethyl]propanamide
• 别名: N-{2-[(methylamino)sulfonyl]ethyl}-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 11.693009
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9168102
• LogD (pH = 7.4): 0.91679025
• Log P: 0.91681045
• 摩尔折射率: 100.2977 cm^3
• 极化性: 35.117958 Å^3
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.28
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 7