7-fluoro-2-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 466026
• 分子式: C21H16FN3O2
• 平均质量: 361.3690432
• 单一同位素质量: 361.12265499
• SMILES: n1c(occ1CNC(=O)c1c2c(nc(c1)C)cc(cc2)F)c1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCc1coc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H16FN3O2/c1-13-9-18(17-8-7-15(22)10-19(17)24-13)20(26)23-11-16-12-27-21(25-16)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,23,26)
• InChIKey: FLCAGNGHEUVRLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]quinoline-4-carboxamide
• 别名: 7-fluoro-2-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.757266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.25066
• LogD (pH = 7.4): 3.25188
• Log P: 3.2518957
• 摩尔折射率: 108.6637 cm^3
• 极化性: 38.877876 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.1
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4