3-{2-oxo-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 842981
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)CN2C(=O)OCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)CN1CCOC1=O
• InChI: InChI=1S/C17H18N4O4/c22-14(11-20-9-10-24-17(20)23)21-8-4-7-13(21)16-18-15(19-25-16)12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2
• InChIKey: PNKWHCORTWPIHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-oxo-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-oxo-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]ethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.269678
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7474245
• LogD (pH = 7.4): 1.7474245
• Log P: 1.7474245
• 摩尔折射率: 98.8672 cm^3
• 极化性: 34.008797 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.12
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4