ethyl N-[4-(3-fluoro-4-methylphenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]carbamate

• ChemBase编号: 434405
• 分子式: C19H19FN2O3
• 平均质量: 342.3641632
• 单一同位素质量: 342.1379707
• SMILES: c12NC(=O)CC(c1ccc(c2)NC(=O)OCC)c1cc(c(cc1)C)F
• Canonical SMILES: CCOC(=O)Nc1ccc2c(c1)NC(=O)CC2c1ccc(c(c1)F)C
• InChI: InChI=1S/C19H19FN2O3/c1-3-25-19(24)21-13-6-7-14-15(10-18(23)22-17(14)9-13)12-5-4-11(2)16(20)8-12/h4-9,15H,3,10H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: FOABOTLQKBUHEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-[4-(3-fluoro-4-methylphenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]carbamate
• IUPAC传统名: ethyl N-[4-(3-fluoro-4-methylphenyl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]carbamate
• 别名: ethyl [4-(3-fluoro-4-methylphenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]carbamate

理论计算性质

JChem

• Acid pKa: 12.817429
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8073747
• LogD (pH = 7.4): 3.807373
• Log P: 3.8073747
• 摩尔折射率: 95.3223 cm^3
• 极化性: 34.77459 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: 3.49
• LOG S: -4.68
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4