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

• ChemBase编号: 348819
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: c1(n(c2c(n1)cc(C(=O)OC)cn2)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)c1cnc2c(c1)nc(n2CC)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H17N3O4/c1-3-21-16(11-4-5-14-15(9-11)25-7-6-24-14)20-13-8-12(18(22)23-2)10-19-17(13)21/h4-5,8-10H,3,6-7H2,1-2H3
• InChIKey: IWVNIEFULIDEAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC传统名: methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethylimidazo[4,5-b]pyridine-6-carboxylate
• 别名: methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethyl-3H-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): 2.5310736
• LogD (pH = 7.4): 2.5311563
• Log P: 2.5311575
• 摩尔折射率: 100.4938 cm^3
• 极化性: 35.696278 Å^3
• 极化表面积: 75.47 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: 6
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.54
• 极化表面积: 75.47 Å^2
• 可自由旋转的化学键: 4