2-{4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]morpholin-3-yl}-N-(pyridin-3-yl)acetamide

• ChemBase编号: 533088
• 分子式: C16H20N4O5
• 平均质量: 348.3538
• 单一同位素质量: 348.14336976
• SMILES: N1(C(=O)CN2C(=O)OCC2)C(CC(=O)Nc2cnccc2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)CN1CCOC1=O)Nc1cccnc1
• InChI: InChI=1S/C16H20N4O5/c21-14(18-12-2-1-3-17-9-12)8-13-11-24-6-5-20(13)15(22)10-19-4-7-25-16(19)23/h1-3,9,13H,4-8,10-11H2,(H,18,21)
• InChIKey: JPDAKPKWYGEKHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]morpholin-3-yl}-N-(pyridin-3-yl)acetamide
• IUPAC传统名: 2-{4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]morpholin-3-yl}-N-(pyridin-3-yl)acetamide
• 别名: 2-{4-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3-morpholinyl}-N-3-pyridinylacetamide

理论计算性质

JChem

• Acid pKa: 12.659626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2724837
• LogD (pH = 7.4): -1.2442622
• Log P: -1.243885
• 摩尔折射率: 87.2632 cm^3
• 极化性: 33.37895 Å^3
• 极化表面积: 101.07 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: 6
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.73
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 5