methyl 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-(2-methylpropyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylate

• ChemBase编号: 826531
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)OC)Cc1nc(oc1)C)CC(C)C
• Canonical SMILES: COC(=O)c1cnc2c(c1)n(Cc1coc(n1)C)c(=O)n2CC(C)C
• InChI: InChI=1S/C17H20N4O4/c1-10(2)7-21-15-14(5-12(6-18-15)16(22)24-4)20(17(21)23)8-13-9-25-11(3)19-13/h5-6,9-10H,7-8H2,1-4H3
• InChIKey: NGXJJAKNLASNAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-(2-methylpropyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC传统名: methyl 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-(2-methylpropyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylate
• 别名: methyl 3-isobutyl-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7308074
• LogD (pH = 7.4): 1.7308737
• Log P: 1.7308745
• 摩尔折射率: 89.3932 cm^3
• 极化性: 33.922325 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.39
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6