3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-4-(methoxymethyl)-5-methyl-1,2-oxazole

• ChemBase编号: 542724
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: c1(c(c(on1)C)COC)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C13H16N4O3/c1-8-9(6-19-2)12(16-20-8)13(18)17-4-3-10-11(5-17)15-7-14-10/h7H,3-6H2,1-2H3,(H,14,15)
• InChIKey: ZGFXSDSIFRWNCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-4-(methoxymethyl)-5-methyl-1,2-oxazole
• IUPAC传统名: 3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-4-(methoxymethyl)-5-methyl-1,2-oxazole
• 别名: 5-{[4-(methoxymethyl)-5-methylisoxazol-3-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.015533
• LogD (pH = 7.4): -0.5010267
• Log P: -0.48436484
• 摩尔折射率: 73.0593 cm^3
• 极化性: 26.597921 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: -1.99
• LOG S: -0.82
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 3