2-(2-oxo-1,3-oxazolidin-3-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 669944
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: C1(=O)N(CC(=O)NCc2ccc(N3C(=O)CCC3)cc2)CCO1
• Canonical SMILES: O=C(CN1CCOC1=O)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C16H19N3O4/c20-14(11-18-8-9-23-16(18)22)17-10-12-3-5-13(6-4-12)19-7-1-2-15(19)21/h3-6H,1-2,7-11H2,(H,17,20)
• InChIKey: VKKCIWDZIADVFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-1,3-oxazolidin-3-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(2-oxo-1,3-oxazolidin-3-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• 别名: 2-(2-oxo-1,3-oxazolidin-3-yl)-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.977689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18720073
• LogD (pH = 7.4): -0.18720074
• Log P: -0.18720073
• 摩尔折射率: 82.2042 cm^3
• 极化性: 31.656355 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.42
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5