2-(6-ethyl-2-methylquinoline-4-carbonyl)-1,2-oxazolidin-4-ol

• ChemBase编号: 363428
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)CC)OCC(C1)O
• Canonical SMILES: Cc1cc(C(=O)N2CC(CO2)O)c2c(n1)ccc(c2)CC
• InChI: InChI=1S/C16H18N2O3/c1-3-11-4-5-15-13(7-11)14(6-10(2)17-15)16(20)18-8-12(19)9-21-18/h4-7,12,19H,3,8-9H2,1-2H3
• InChIKey: TXBPDLYESPMKMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-ethyl-2-methylquinoline-4-carbonyl)-1,2-oxazolidin-4-ol
• IUPAC传统名: 2-(6-ethyl-2-methylquinoline-4-carbonyl)-1,2-oxazolidin-4-ol
• 别名: 2-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]-4-isoxazolidinol

理论计算性质

JChem

• Acid pKa: 13.925845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.865551
• LogD (pH = 7.4): 1.8674715
• Log P: 1.8674961
• 摩尔折射率: 78.4285 cm^3
• 极化性: 31.249645 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.31
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2