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

• ChemBase编号: 598388
• 分子式: C17H17ClN4O3
• 平均质量: 360.79488
• 单一同位素质量: 360.0989181
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)CN1C(=O)OCC1)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C17H17ClN4O3/c18-12-3-1-11(2-4-12)16-19-13-5-6-21(9-14(13)20-16)15(23)10-22-7-8-25-17(22)24/h1-4H,5-10H2,(H,19,20)
• InChIKey: VBNUZMRKACTJCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.736876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7953206
• LogD (pH = 7.4): 1.0266837
• Log P: 1.0307009
• 摩尔折射率: 101.8632 cm^3
• 极化性: 35.714985 Å^3
• 极化表面积: 78.53 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: 1.43
• LOG S: -3.05
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3