6-methoxy-2-oxo-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 552950
• 分子式: C13H13F3N2O3
• 平均质量: 302.2491296
• 单一同位素质量: 302.08782695
• SMILES: c12C(C(=O)NCC(F)(F)F)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C13H13F3N2O3/c1-21-7-2-3-10-8(4-7)9(5-11(19)18-10)12(20)17-6-13(14,15)16/h2-4,9H,5-6H2,1H3,(H,17,20)(H,18,19)
• InChIKey: QLXGZABZFATMCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-oxo-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-2-oxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-2-oxo-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.453698
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.953479
• LogD (pH = 7.4): 0.9501383
• Log P: 0.9535218
• 摩尔折射率: 69.058 cm^3
• 极化性: 25.071863 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.23
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4