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

• ChemBase编号: 775110
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(nc(on1)CCNC(=O)c1c2c(nc(c1)C)ccc(c2)C)c1ncccc1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C21H19N5O2/c1-13-6-7-17-15(11-13)16(12-14(2)24-17)21(27)23-10-8-19-25-20(26-28-19)18-5-3-4-9-22-18/h3-7,9,11-12H,8,10H2,1-2H3,(H,23,27)
• InChIKey: KGPNWCOQLZCEBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.218246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2476733
• LogD (pH = 7.4): 3.2532675
• Log P: 3.2533393
• 摩尔折射率: 115.7244 cm^3
• 极化性: 41.083748 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.28
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5