N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 610969
• 分子式: C20H21FN2O4
• 平均质量: 372.3901432
• 单一同位素质量: 372.14853538
• SMILES: C1(C(=O)N(Cc2c(F)cccc2)CCO)c2c(NC(=O)C1)c(OC)ccc2
• Canonical SMILES: OCCN(C(=O)C1CC(=O)Nc2c1cccc2OC)Cc1ccccc1F
• InChI: InChI=1S/C20H21FN2O4/c1-27-17-8-4-6-14-15(11-18(25)22-19(14)17)20(26)23(9-10-24)12-13-5-2-3-7-16(13)21/h2-8,15,24H,9-12H2,1H3,(H,22,25)
• InChIKey: ZGWXLSRAVYMIGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-8-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-(2-fluorobenzyl)-N-(2-hydroxyethyl)-8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.209309
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3991746
• LogD (pH = 7.4): 1.3991683
• Log P: 1.3991747
• 摩尔折射率: 99.6259 cm^3
• 极化性: 37.333794 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.21
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6