3-(2-ethoxyethyl)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 412129
• 分子式: C17H20N4O5
• 平均质量: 360.3645
• 单一同位素质量: 360.14336976
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)Cc1onc(c1)CC)CCOCC
• Canonical SMILES: CCOCCn1c2ncc(cc2n(c1=O)Cc1onc(c1)CC)C(=O)O
• InChI: InChI=1S/C17H20N4O5/c1-3-12-8-13(26-19-12)10-21-14-7-11(16(22)23)9-18-15(14)20(17(21)24)5-6-25-4-2/h7-9H,3-6,10H2,1-2H3,(H,22,23)
• InChIKey: FJGKSNGULZLQDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethoxyethyl)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 3-(2-ethoxyethyl)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-oxoimidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 3-(2-ethoxyethyl)-1-[(3-ethylisoxazol-5-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7184045
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3607546
• LogD (pH = 7.4): -1.8775412
• Log P: 1.4205343
• 摩尔折射率: 92.582 cm^3
• 极化性: 34.424744 Å^3
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.25
• 极化表面积: 112.38 Å^2
• 可自由旋转的化学键: 8