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

• ChemBase编号: 420878
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: n1c(noc1CNC(=O)c1c(nc2c(c1)cc(cc2)C)C)c1ncccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)NCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H17N5O2/c1-12-6-7-16-14(9-12)10-15(13(2)23-16)20(26)22-11-18-24-19(25-27-18)17-5-3-4-8-21-17/h3-10H,11H2,1-2H3,(H,22,26)
• InChIKey: ADZYKPNNHHZTGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.18518
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0469127
• LogD (pH = 7.4): 3.0623584
• Log P: 3.062559
• 摩尔折射率: 111.025 cm^3
• 极化性: 39.2386 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.85
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4