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

• ChemBase编号: 362583
• 分子式: C18H23N5O5
• 平均质量: 389.40572
• 单一同位素质量: 389.16991886
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)Cc1nc(on1)C(C)(C)C)CCOCC
• Canonical SMILES: CCOCCn1c(=O)n(c2c1ncc(c2)C(=O)O)Cc1noc(n1)C(C)(C)C
• InChI: InChI=1S/C18H23N5O5/c1-5-27-7-6-22-14-12(8-11(9-19-14)15(24)25)23(17(22)26)10-13-20-16(28-21-13)18(2,3)4/h8-9H,5-7,10H2,1-4H3,(H,24,25)
• InChIKey: IXXGIXHCOHONLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7181776
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.165044
• LogD (pH = 7.4): -0.38574216
• Log P: 2.9473686
• 摩尔折射率: 100.314 cm^3
• 极化性: 37.253952 Å^3
• 极化表面积: 121.89 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: 8
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.61
• 极化表面积: 125.27 Å^2
• 可自由旋转的化学键: 8