1-{2-oxo-2-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 345648
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(CC(=O)N2CCC(N3C(=O)OCC3)CC2)C(=O)CCc2c1cccc2
• Canonical SMILES: O=C(N1CCC(CC1)N1CCOC1=O)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C19H23N3O4/c23-17-6-5-14-3-1-2-4-16(14)22(17)13-18(24)20-9-7-15(8-10-20)21-11-12-26-19(21)25/h1-4,15H,5-13H2
• InChIKey: JQJYLKMSLDOPRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 1-{2-oxo-2-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]ethyl}-3,4-dihydroquinolin-2-one
• 别名: 1-{2-oxo-2-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]ethyl}-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.283861
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2005444
• LogD (pH = 7.4): 0.2005444
• Log P: 0.2005444
• 摩尔折射率: 94.3789 cm^3
• 极化性: 36.436806 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.92
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3