3-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 703553
• 分子式: C11H14N4O3
• 平均质量: 250.25386
• 单一同位素质量: 250.10659033
• SMILES: c12c([nH]cn1)CCN(C(=O)CN1C(=O)OCC1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)CN1CCOC1=O
• InChI: InChI=1S/C11H14N4O3/c16-10(6-15-3-4-18-11(15)17)14-2-1-8-9(5-14)13-7-12-8/h7H,1-6H2,(H,12,13)
• InChIKey: RNGDMOPWCDQZPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• 别名: 3-[2-oxo-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.444827
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.129413
• LogD (pH = 7.4): -1.614785
• Log P: -1.598114
• 摩尔折射率: 61.9568 cm^3
• 极化性: 23.649916 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.01
• LOG S: -1.47
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2