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

• ChemBase编号: 783098
• 分子式: C19H14FN5O2
• 平均质量: 363.3451632
• 单一同位素质量: 363.11315293
• SMILES: n1c(noc1CNC(=O)c1c2c(nc(c1)C)cc(cc2)F)c1cnccc1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C19H14FN5O2/c1-11-7-15(14-5-4-13(20)8-16(14)23-11)19(26)22-10-17-24-18(25-27-17)12-3-2-6-21-9-12/h2-9H,10H2,1H3,(H,22,26)
• InChIKey: ISTVEHWIBPXEOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-4-carboxamide
• 别名: 7-fluoro-2-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.53914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3156095
• LogD (pH = 7.4): 2.322521
• Log P: 2.3226097
• 摩尔折射率: 106.5722 cm^3
• 极化性: 37.136898 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: 2.72
• LOG S: -4.17
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4