1-methyl-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 662742
• 分子式: C19H15F3N2O2
• 平均质量: 360.3298096
• 单一同位素质量: 360.10856239
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1cc2ccccc2n(c1=O)C)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H15F3N2O2/c1-24-16-8-3-2-6-13(16)10-15(18(24)26)17(25)23-11-12-5-4-7-14(9-12)19(20,21)22/h2-10H,11H2,1H3,(H,23,25)
• InChIKey: JKZSMVYGZZFMBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}quinoline-3-carboxamide
• 别名: 1-methyl-2-oxo-N-[3-(trifluoromethyl)benzyl]-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.383876
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0675066
• LogD (pH = 7.4): 3.067506
• Log P: 3.0675066
• 摩尔折射率: 91.7746 cm^3
• 极化性: 33.521748 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.29
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4