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

• ChemBase编号: 411170
• 分子式: C14H12N4O6S
• 平均质量: 364.33328
• 单一同位素质量: 364.04775512
• SMILES: S(=O)(=O)(N1C(c2c([nH]cn2)CC1)C(=O)O)c1cc2oc(=O)[nH]c2cc1
• Canonical SMILES: OC(=O)C1c2nc[nH]c2CCN1S(=O)(=O)c1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C14H12N4O6S/c19-13(20)12-11-9(15-6-16-11)3-4-18(12)25(22,23)7-1-2-8-10(5-7)24-14(21)17-8/h1-2,5-6,12H,3-4H2,(H,15,16)(H,17,21)(H,19,20)
• InChIKey: AQHXCNQCJMRLHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.2397254
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.6105454
• LogD (pH = 7.4): -2.8744063
• Log P: -1.4845029
• 摩尔折射率: 84.5383 cm^3
• 极化性: 32.416603 Å^3
• 极化表面积: 141.69 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: 7
• 质子供体: 3
• Log P: -0.09
• LOG S: -2.69
• 极化表面积: 149.36 Å^2
• 可自由旋转的化学键: 2