5-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 763084
• 分子式: C16H14N4O5
• 平均质量: 342.30616
• 单一同位素质量: 342.09641957
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C16H14N4O5/c21-14(7-20-11-3-1-2-4-13(11)25-16(20)24)19-6-10-9(17-8-18-10)5-12(19)15(22)23/h1-4,8,12H,5-7H2,(H,17,18)(H,22,23)
• InChIKey: BYBWNDDGYQRRDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(2-oxo-1,3-benzoxazol-3(2H)-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0982409
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9624999
• LogD (pH = 7.4): -3.1838424
• Log P: -1.8877015
• 摩尔折射率: 83.2529 cm^3
• 极化性: 31.920141 Å^3
• 极化表面积: 115.83 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: 6
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.03
• 极化表面积: 121.43 Å^2
• 可自由旋转的化学键: 3