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

• ChemBase编号: 512586
• 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)OC)Cc1nc(oc1)C)CCOCC
• Canonical SMILES: CCOCCn1c2ncc(cc2n(c1=O)Cc1coc(n1)C)C(=O)OC
• InChI: InChI=1S/C17H20N4O5/c1-4-25-6-5-20-15-14(7-12(8-18-15)16(22)24-3)21(17(20)23)9-13-10-26-11(2)19-13/h7-8,10H,4-6,9H2,1-3H3
• InChIKey: SQHYGOZEAQJHHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-ethoxyethyl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC传统名: methyl 3-(2-ethoxyethyl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-2-oxoimidazo[4,5-b]pyridine-6-carboxylate
• 别名: methyl 3-(2-ethoxyethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.79633665
• LogD (pH = 7.4): 0.79640293
• Log P: 0.79640377
• 摩尔折射率: 91.4411 cm^3
• 极化性: 34.6629 Å^3
• 极化表面积: 98.0 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: 0
• Log P: -0.08
• LOG S: -3.07
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 8