N-(2-ethoxyphenyl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-oxopropanamide

• ChemBase编号: 740928
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(nc(no1)C)C1N(C(=O)CC(=O)Nc2c(OCC)cccc2)CCC1
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)N1CCCC1c1onc(n1)C
• InChI: InChI=1S/C18H22N4O4/c1-3-25-15-9-5-4-7-13(15)20-16(23)11-17(24)22-10-6-8-14(22)18-19-12(2)21-26-18/h4-5,7,9,14H,3,6,8,10-11H2,1-2H3,(H,20,23)
• InChIKey: OERCMVRVZIZMAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethoxyphenyl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-oxopropanamide
• IUPAC传统名: N-(2-ethoxyphenyl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-oxopropanamide
• 别名: N-(2-ethoxyphenyl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 12.156067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7431803
• LogD (pH = 7.4): 1.743173
• Log P: 1.7431804
• 摩尔折射率: 96.5589 cm^3
• 极化性: 35.79753 Å^3
• 极化表面积: 97.56 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: 0.19
• LOG S: -3.29
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6