5-chloro-N-ethyl-2-hydroxy-1-methyl-4-oxo-N-phenyl-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 287144
• 分子式: C19H17ClN2O3
• 平均质量: 356.80288
• 单一同位素质量: 356.09277009
• SMILES: c1ccc(Cl)c2c1n(c(c(c2=O)C(=O)N(CC)c1ccccc1)O)C
• Canonical SMILES: CCN(C(=O)c1c(=O)c2c(Cl)cccc2n(c1O)C)c1ccccc1
• InChI: InChI=1S/C19H17ClN2O3/c1-3-22(12-8-5-4-6-9-12)19(25)16-17(23)15-13(20)10-7-11-14(15)21(2)18(16)24/h4-11,24H,3H2,1-2H3
• InChIKey: PVTNCGYZIYKPJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-ethyl-2-hydroxy-1-methyl-4-oxo-N-phenyl-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 5-chloro-N-ethyl-2-hydroxy-1-methyl-4-oxo-N-phenylquinoline-3-carboxamide
• 别名: 5-Chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide

登记号

• CAS号: 248281-84-7
• MDL号: MFCD08689859
• PubChem SID: 180672675
• PubChem CID: 54677946

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 5.668941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5436704
• LogD (pH = 7.4): 2.0361085
• Log P: 3.7683077
• 摩尔折射率: 107.5529 cm^3
• 极化性: 36.739517 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3

分子性质

产品相关信息

• 纯度: 95+%