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

• ChemBase编号: 568662
• 分子式: C16H22N4O5S
• 平均质量: 382.43468
• 单一同位素质量: 382.13109082
• SMILES: n1c(noc1CCCC(=O)NCCS(=O)(=O)NC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(n1)CCCC(=O)NCCS(=O)(=O)NC
• InChI: InChI=1S/C16H22N4O5S/c1-17-26(22,23)10-9-18-14(21)7-4-8-15-19-16(20-25-15)12-5-3-6-13(11-12)24-2/h3,5-6,11,17H,4,7-10H2,1-2H3,(H,18,21)
• InChIKey: BJJDWGYGPWMEMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.692905
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.64115834
• LogD (pH = 7.4): 0.64113843
• Log P: 0.64115864
• 摩尔折射率: 106.3207 cm^3
• 极化性: 37.740242 Å^3
• 极化表面积: 123.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.38
• 极化表面积: 123.42 Å^2
• 可自由旋转的化学键: 9