N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 676228
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1c(noc1CC(C)C)CN(C(=O)Cn1c(=O)cccc1)CC
• Canonical SMILES: CCN(C(=O)Cn1ccccc1=O)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C16H22N4O3/c1-4-19(10-13-17-14(23-18-13)9-12(2)3)16(22)11-20-8-6-5-7-15(20)21/h5-8,12H,4,9-11H2,1-3H3
• InChIKey: SEWHCJQHACCMGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-(2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.218287
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.611486
• LogD (pH = 7.4): 1.611486
• Log P: 1.611486
• 摩尔折射率: 88.3474 cm^3
• 极化性: 32.396523 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.33
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 7