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

• ChemBase编号: 382423
• 分子式: C21H17FN4O2
• 平均质量: 376.3836832
• 单一同位素质量: 376.13355402
• SMILES: n1c(noc1CN(C(=O)c1nc2c(F)cccc2cc1)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)c1ccc2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C21H17FN4O2/c1-13-5-3-7-15(11-13)20-24-18(28-25-20)12-26(2)21(27)17-10-9-14-6-4-8-16(22)19(14)23-17/h3-11H,12H2,1-2H3
• InChIKey: DBPAZQGIYPLSFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}quinoline-2-carboxamide
• 别名: 8-fluoro-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4781556
• LogD (pH = 7.4): 4.4781556
• Log P: 4.4781556
• 摩尔折射率: 113.7035 cm^3
• 极化性: 39.863255 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.92
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4