N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-propylpyridine-4-carboxamide

• ChemBase编号: 512437
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1c(noc1C)CN(C(=O)c1cc(ncc1)CCC)CC
• Canonical SMILES: CCCc1nccc(c1)C(=O)N(Cc1noc(n1)C)CC
• InChI: InChI=1S/C15H20N4O2/c1-4-6-13-9-12(7-8-16-13)15(20)19(5-2)10-14-17-11(3)21-18-14/h7-9H,4-6,10H2,1-3H3
• InChIKey: AAHOWQZQBHQMMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8235703
• LogD (pH = 7.4): 1.8325478
• Log P: 1.8326635
• 摩尔折射率: 80.521 cm^3
• 极化性: 29.731514 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 1.4
• LOG S: -2.5
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6