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

• ChemBase编号: 569530
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: C(=O)(c1c(nccc1)C)N(Cc1nc(on1)CCC)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)c1cccnc1C)CC
• InChI: InChI=1S/C15H20N4O2/c1-4-7-14-17-13(18-21-14)10-19(5-2)15(20)12-8-6-9-16-11(12)3/h6,8-9H,4-5,7,10H2,1-3H3
• InChIKey: WTWAWECOYXVUGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7880622
• LogD (pH = 7.4): 1.8320706
• Log P: 1.8326635
• 摩尔折射率: 80.521 cm^3
• 极化性: 29.733023 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