N-[(2-chlorophenyl)methyl]-6-fluoro-N-(2-methoxyethyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 613593
• 分子式: C20H20ClFN2O3
• 平均质量: 390.8358032
• 单一同位素质量: 390.11464841
• SMILES: C1(C(=O)N(Cc2c(Cl)cccc2)CCOC)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: COCCN(C(=O)C1CC(=O)Nc2c1cc(F)cc2)Cc1ccccc1Cl
• InChI: InChI=1S/C20H20ClFN2O3/c1-27-9-8-24(12-13-4-2-3-5-17(13)21)20(26)16-11-19(25)23-18-7-6-14(22)10-15(16)18/h2-7,10,16H,8-9,11-12H2,1H3,(H,23,25)
• InChIKey: ZJEJZIMPFZNIDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-6-fluoro-N-(2-methoxyethyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-6-fluoro-N-(2-methoxyethyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-(2-chlorobenzyl)-6-fluoro-N-(2-methoxyethyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.933334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.804017
• LogD (pH = 7.4): 2.804017
• Log P: 2.804017
• 摩尔折射率: 102.7187 cm^3
• 极化性: 38.608078 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.65
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6