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

• ChemBase编号: 318153
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1c(onc1CCNC(=O)CN1CCCC1)c1ccccc1
• Canonical SMILES: O=C(CN1CCCC1)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C16H20N4O2/c21-15(12-20-10-4-5-11-20)17-9-8-14-18-16(22-19-14)13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H,17,21)
• InChIKey: DKOQRNXBTJJICU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.222738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4759987
• LogD (pH = 7.4): 1.2549245
• Log P: 1.7810502
• 摩尔折射率: 94.873 cm^3
• 极化性: 32.455208 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: 2.19
• LOG S: -3.26
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6