3-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase编号: 488499
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N1CCC(N2C(=O)OCC2)CC1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)N1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C20H21N3O4/c24-18-16(6-7-17(21-18)14-4-2-1-3-5-14)19(25)22-10-8-15(9-11-22)23-12-13-27-20(23)26/h1-7,15H,8-13H2,(H,21,24)
• InChIKey: MORUCSJVWPFKRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]-6-phenyl-1H-pyridin-2-one
• 别名: 3-{[4-(2-oxo-1,3-oxazolidin-3-yl)-1-piperidinyl]carbonyl}-6-phenyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.109162
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24387589
• LogD (pH = 7.4): 0.24313483
• Log P: 0.24388571
• 摩尔折射率: 100.7952 cm^3
• 极化性: 37.859516 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 0.61
• LOG S: -2.4
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 3