N-[2-(methylsulfanyl)phenyl]-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 599725
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1c(onc1C(C)C)C1N(C(=O)Nc2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1NC(=O)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C17H22N4O2S/c1-11(2)15-19-16(23-20-15)13-8-6-10-21(13)17(22)18-12-7-4-5-9-14(12)24-3/h4-5,7,9,11,13H,6,8,10H2,1-3H3,(H,18,22)
• InChIKey: MNBFMXQWZZGRRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylsulfanyl)phenyl]-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-[2-(methylsulfanyl)phenyl]pyrrolidine-1-carboxamide
• 别名: 2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-[2-(methylthio)phenyl]-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.397991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.12166
• LogD (pH = 7.4): 4.121656
• Log P: 4.12166
• 摩尔折射率: 97.8178 cm^3
• 极化性: 36.19334 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.1
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4