N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 660386
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: n1c(noc1CCNC(=O)CN1CCCC1)C1CC1
• Canonical SMILES: O=C(CN1CCCC1)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C13H20N4O2/c18-11(9-17-7-1-2-8-17)14-6-5-12-15-13(16-19-12)10-3-4-10/h10H,1-9H2,(H,14,18)
• InChIKey: UNZDFUMGHPMMOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.8601675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5784336
• LogD (pH = 7.4): 0.14550588
• Log P: 0.65290767
• 摩尔折射率: 71.6113 cm^3
• 极化性: 26.939762 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -2.42
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6