N-[(2-chlorophenyl)methyl]-7-fluoro-N-(2-hydroxyethyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 347598
• 分子式: C19H16ClFN2O3
• 平均质量: 374.7933432
• 单一同位素质量: 374.08334828
• SMILES: c1(C(=O)N(Cc2c(Cl)cccc2)CCO)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: OCCN(C(=O)c1cc(=O)[nH]c2c1ccc(c2)F)Cc1ccccc1Cl
• InChI: InChI=1S/C19H16ClFN2O3/c20-16-4-2-1-3-12(16)11-23(7-8-24)19(26)15-10-18(25)22-17-9-13(21)5-6-14(15)17/h1-6,9-10,24H,7-8,11H2,(H,22,25)
• InChIKey: OOHLLTFLVCCCKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-7-fluoro-N-(2-hydroxyethyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-7-fluoro-N-(2-hydroxyethyl)-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-(2-chlorobenzyl)-7-fluoro-N-(2-hydroxyethyl)-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.987529
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5097563
• LogD (pH = 7.4): 2.5097556
• Log P: 2.5097568
• 摩尔折射率: 98.8201 cm^3
• 极化性: 36.52572 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.51
• LOG S: -4.08
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5