4-oxo-4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butane-1-sulfonamide

• ChemBase编号: 628051
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)CCCS(=O)(=O)N)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H20N4O4S/c17-25(22,23)11-5-9-14(21)20-10-4-8-13(20)16-18-15(19-24-16)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H2,17,22,23)
• InChIKey: BMYWPPSAVBSRTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butane-1-sulfonamide
• IUPAC传统名: 4-oxo-4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butane-1-sulfonamide
• 别名: 4-oxo-4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.700946
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0503076
• LogD (pH = 7.4): 1.0502882
• Log P: 1.050308
• 摩尔折射率: 102.5984 cm^3
• 极化性: 36.307323 Å^3
• 极化表面积: 119.39 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: 1
• Log P: 0.82
• LOG S: -2.56
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 6