1-ethyl-4-hydroxy-2-oxo-N-[(1R)-1-phenylethyl]-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 188451
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)CC)C(=O)N[C@@H](c1ccccc1)C
• Canonical SMILES: CCn1c(=O)c(C(=O)N[C@@H](c2ccccc2)C)c(c2c1cccc2)O
• InChI: InChI=1S/C20H20N2O3/c1-3-22-16-12-8-7-11-15(16)18(23)17(20(22)25)19(24)21-13(2)14-9-5-4-6-10-14/h4-13,23H,3H2,1-2H3,(H,21,24)/t13-/m1/s1
• InChIKey: JUWPTXQKARMRSA-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-hydroxy-2-oxo-N-[(1R)-1-phenylethyl]-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1-ethyl-4-hydroxy-2-oxo-N-[(1R)-1-phenylethyl]quinoline-3-carboxamide

登记号

• PubChem SID: 164244361
• PubChem CID: 54686425

理论计算性质

• Acid pKa: 6.478508
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.166168
• LogD (pH = 7.4): 1.2441889
• Log P: 2.209494
• 摩尔折射率: 96.8606 cm^3
• 极化性: 36.766518 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: R(+)
• 分类: Rare Derivatives of Natural Compounds