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

• ChemBase编号: 559499
• 分子式: C16H21N3O5
• 平均质量: 335.35504
• 单一同位素质量: 335.14812079
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CCC(N2C(=O)OCC2)CC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C16H21N3O5/c1-23-13-3-2-6-18(15(13)21)11-14(20)17-7-4-12(5-8-17)19-9-10-24-16(19)22/h2-3,6,12H,4-5,7-11H2,1H3
• InChIKey: UQAAGRLUMDMCKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.29069
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0735995
• LogD (pH = 7.4): -1.0735995
• Log P: -1.0735995
• 摩尔折射率: 86.7377 cm^3
• 极化性: 32.66156 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.48
• LOG S: -2.55
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4