N-ethyl-2-methoxy-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 638823
• 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)c1c(nccc1)OC)CC
• Canonical SMILES: CCN(C(=O)c1cccnc1OC)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C16H22N4O3/c1-5-20(10-13-18-14(23-19-13)9-11(2)3)16(21)12-7-6-8-17-15(12)22-4/h6-8,11H,5,9-10H2,1-4H3
• InChIKey: USQFLDJGGCNXAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-methoxy-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-2-methoxy-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-methoxynicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3700933
• LogD (pH = 7.4): 2.3701565
• Log P: 2.3701575
• 摩尔折射率: 87.2548 cm^3
• 极化性: 32.354736 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.29
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7