3-[2-(6-fluoro-2-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 579680
• 分子式: C15H17FN2O3
• 平均质量: 292.3054832
• 单一同位素质量: 292.12232063
• SMILES: N1(C(=O)CN2C(=O)OCC2)c2c(cc(cc2)F)CCC1C
• Canonical SMILES: Fc1ccc2c(c1)CCC(N2C(=O)CN1CCOC1=O)C
• InChI: InChI=1S/C15H17FN2O3/c1-10-2-3-11-8-12(16)4-5-13(11)18(10)14(19)9-17-6-7-21-15(17)20/h4-5,8,10H,2-3,6-7,9H2,1H3
• InChIKey: LIUZJUSFTQIFRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(6-fluoro-2-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-oxazolidin-2-one
• 别名: 3-[2-(6-fluoro-2-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.210028
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6849154
• LogD (pH = 7.4): 1.6849153
• Log P: 1.6849154
• 摩尔折射率: 73.9375 cm^3
• 极化性: 28.289948 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.69
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2