5-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2-oxazol-3-ol

• ChemBase编号: 851182
• 分子式: C16H13ClN4O3
• 平均质量: 344.75242
• 单一同位素质量: 344.06761798
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2ccc(cc2)Cl)cc(no1)O
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1onc(c1)O
• InChI: InChI=1S/C16H13ClN4O3/c17-10-3-1-9(2-4-10)15-18-11-5-6-21(8-12(11)19-15)16(23)13-7-14(22)20-24-13/h1-4,7H,5-6,8H2,(H,18,19)(H,20,22)
• InChIKey: YHQCTYUESYIWKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2-oxazol-3-ol
• IUPAC传统名: 5-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2-oxazol-3-ol
• 别名: 5-{[2-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}isoxazol-3-ol

理论计算性质

JChem

• Acid pKa: 5.118373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3450322
• LogD (pH = 7.4): 0.25174522
• Log P: 1.2661583
• 摩尔折射率: 98.7928 cm^3
• 极化性: 33.176544 Å^3
• 极化表面积: 95.25 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: 5
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.18
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 2