N,2,6-trimethyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-3-carboxamide

• ChemBase编号: 721191
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(C(=O)N(Cc2nc(no2)CC(C)C)C)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)c1cc2cc(C)ccc2nc1C)C)C
• InChI: InChI=1S/C20H24N4O2/c1-12(2)8-18-22-19(26-23-18)11-24(5)20(25)16-10-15-9-13(3)6-7-17(15)21-14(16)4/h6-7,9-10,12H,8,11H2,1-5H3
• InChIKey: PCOKLRNNVQBHCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,6-trimethyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-3-carboxamide
• IUPAC传统名: N,2,6-trimethyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-3-carboxamide
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N,2,6-trimethylquinoline-3-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 3.15
• LOG S: -4.46
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 101.4404 cm^3
• 极化性: 38.971222 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6632595
• LogD (pH = 7.4): 3.6784036
• Log P: 3.6786