N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 575897
• 分子式: C12H20N4O3
• 平均质量: 268.3122
• 单一同位素质量: 268.15354052
• SMILES: n1c(onc1COC)CN(C(=O)C1CNCC1)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)C1CNCC1)CC
• InChI: InChI=1S/C12H20N4O3/c1-3-16(12(17)9-4-5-13-6-9)7-11-14-10(8-18-2)15-19-11/h9,13H,3-8H2,1-2H3
• InChIKey: GFPLJXKGVJZVQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7798572
• LogD (pH = 7.4): -3.334703
• Log P: -0.42077565
• 摩尔折射率: 70.318 cm^3
• 极化性: 26.63055 Å^3
• 极化表面积: 80.49 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: -1.23
• LOG S: -1.42
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6