2-{2-[4-(2-methoxyethyl)phenoxymethyl]phenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 795183
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(nc2c([nH]1)CCNC2)c1c(COc2ccc(cc2)CCOC)cccc1
• Canonical SMILES: COCCc1ccc(cc1)OCc1ccccc1c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C22H25N3O2/c1-26-13-11-16-6-8-18(9-7-16)27-15-17-4-2-3-5-19(17)22-24-20-10-12-23-14-21(20)25-22/h2-9,23H,10-15H2,1H3,(H,24,25)
• InChIKey: MDKMGENHIFFVHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(2-methoxyethyl)phenoxymethyl]phenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-{2-[4-(2-methoxyethyl)phenoxymethyl]phenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(2-{[4-(2-methoxyethyl)phenoxy]methyl}phenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.160678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4205
• LogD (pH = 7.4): 2.14666
• Log P: 2.9817948
• 摩尔折射率: 117.5356 cm^3
• 极化性: 41.910057 Å^3
• 极化表面积: 59.17 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: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.03
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 7