3-cyclohexyl-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 513176
• 分子式: C18H21N5O5
• 平均质量: 387.38984
• 单一同位素质量: 387.1542688
• SMILES: c1(=O)n(c2c(n1Cc1nc(on1)COC)cc(C(=O)O)cn2)C1CCCCC1
• Canonical SMILES: COCc1onc(n1)Cn1c(=O)n(c2c1cc(cn2)C(=O)O)C1CCCCC1
• InChI: InChI=1S/C18H21N5O5/c1-27-10-15-20-14(21-28-15)9-22-13-7-11(17(24)25)8-19-16(13)23(18(22)26)12-5-3-2-4-6-12/h7-8,12H,2-6,9-10H2,1H3,(H,24,25)
• InChIKey: IDDYFNBBGZOQRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 3-cyclohexyl-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxoimidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 3-cyclohexyl-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-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: 3.7180603
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6256004
• LogD (pH = 7.4): -0.92512584
• Log P: 2.4080365
• 摩尔折射率: 98.2871 cm^3
• 极化性: 36.619587 Å^3
• 极化表面积: 121.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.25
• 极化表面积: 125.27 Å^2
• 可自由旋转的化学键: 6