N-ethyl-N-(1-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 620628
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(noc1CN1CC(N(C(=O)C)CC)CC1)c1c(C)cccc1
• Canonical SMILES: CCN(C1CCN(C1)Cc1onc(n1)c1ccccc1C)C(=O)C
• InChI: InChI=1S/C18H24N4O2/c1-4-22(14(3)23)15-9-10-21(11-15)12-17-19-18(20-24-17)16-8-6-5-7-13(16)2/h5-8,15H,4,9-12H2,1-3H3
• InChIKey: FUFXEZYMCYLIBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9104054
• LogD (pH = 7.4): 2.239722
• Log P: 2.3711183
• 摩尔折射率: 104.6016 cm^3
• 极化性: 36.056618 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.18
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5