8-fluoro-N-methyl-4-oxo-N-(2-phenoxyethyl)-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 858730
• 分子式: C19H17FN2O3
• 平均质量: 340.3482832
• 单一同位素质量: 340.12232063
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)N(CCOc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1c[nH]c2c(c1=O)cccc2F)CCOc1ccccc1
• InChI: InChI=1S/C19H17FN2O3/c1-22(10-11-25-13-6-3-2-4-7-13)19(24)15-12-21-17-14(18(15)23)8-5-9-16(17)20/h2-9,12H,10-11H2,1H3,(H,21,23)
• InChIKey: IHTNPBPSDYCWHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-methyl-4-oxo-N-(2-phenoxyethyl)-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 8-fluoro-N-methyl-4-oxo-N-(2-phenoxyethyl)-1H-quinoline-3-carboxamide
• 别名: 8-fluoro-N-methyl-4-oxo-N-(2-phenoxyethyl)-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.0775123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9535503
• LogD (pH = 7.4): 2.5160189
• Log P: 2.964334
• 摩尔折射率: 93.4772 cm^3
• 极化性: 34.598846 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.49
• LOG S: -4.66
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5