methyl 2-(2,3-dihydro-1-benzofuran-5-yl)-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxylate

• ChemBase编号: 667320
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: c1(n(c2c(n1)cc(C(=O)OC)cn2)CC)c1cc2c(OCC2)cc1
• Canonical SMILES: COC(=O)c1cnc2c(c1)nc(n2CC)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C18H17N3O3/c1-3-21-16(12-4-5-15-11(8-12)6-7-24-15)20-14-9-13(18(22)23-2)10-19-17(14)21/h4-5,8-10H,3,6-7H2,1-2H3
• InChIKey: WJSHWYIUWJYBRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2,3-dihydro-1-benzofuran-5-yl)-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC传统名: methyl 2-(2,3-dihydro-1-benzofuran-5-yl)-3-ethylimidazo[4,5-b]pyridine-6-carboxylate
• 别名: methyl 2-(2,3-dihydro-1-benzofuran-5-yl)-3-ethyl-3H-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): 2.9001496
• LogD (pH = 7.4): 2.900241
• Log P: 2.900242
• 摩尔折射率: 99.3092 cm^3
• 极化性: 34.93094 Å^3
• 极化表面积: 66.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.35
• 极化表面积: 66.24 Å^2
• 可自由旋转的化学键: 4