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

• ChemBase编号: 592244
• 分子式: C19H23N5O5
• 平均质量: 401.41642
• 单一同位素质量: 401.16991886
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)OC)Cc1nc(on1)C1OCCC1)CC(C)C
• Canonical SMILES: COC(=O)c1cnc2c(c1)n(Cc1noc(n1)C1CCCO1)c(=O)n2CC(C)C
• InChI: InChI=1S/C19H23N5O5/c1-11(2)9-24-16-13(7-12(8-20-16)18(25)27-3)23(19(24)26)10-15-21-17(29-22-15)14-5-4-6-28-14/h7-8,11,14H,4-6,9-10H2,1-3H3
• InChIKey: JCHHQOPMAPZCTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9685795
• LogD (pH = 7.4): 2.9685802
• Log P: 2.9685802
• 摩尔折射率: 103.0725 cm^3
• 极化性: 38.680325 Å^3
• 极化表面积: 110.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.43
• LOG S: -2.49
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 7