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

• ChemBase编号: 384713
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1c(noc1CC)CCNC(=O)c1cc(nc2c1cccc2)c1ccncc1
• Canonical SMILES: CCc1onc(n1)CCNC(=O)c1cc(nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C21H19N5O2/c1-2-20-25-19(26-28-20)9-12-23-21(27)16-13-18(14-7-10-22-11-8-14)24-17-6-4-3-5-15(16)17/h3-8,10-11,13H,2,9,12H2,1H3,(H,23,27)
• InChIKey: WAOMKGOALKBISS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.264953
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9966853
• LogD (pH = 7.4): 3.0151477
• Log P: 3.0153892
• 摩尔折射率: 105.0681 cm^3
• 极化性: 41.826508 Å^3
• 极化表面积: 93.8 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: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.44
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 6