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

• ChemBase编号: 532870
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1CCC(N2C(=O)OCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCOC1=O)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C20H23N3O4/c1-14-12-18(24)16-4-2-3-5-17(16)23(14)13-19(25)21-8-6-15(7-9-21)22-10-11-27-20(22)26/h2-5,12,15H,6-11,13H2,1H3
• InChIKey: YTOSZFAOKTWFFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.978935
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.80779344
• LogD (pH = 7.4): 0.8077945
• Log P: 0.8077946
• 摩尔折射率: 102.1497 cm^3
• 极化性: 38.017006 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: 1.36
• LOG S: -3.06
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 3