2-{3-[(2-methoxyphenyl)methoxy]phenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 644969
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1c([nH]c2c1CNCC2)c1cc(OCc2c(OC)cccc2)ccc1
• Canonical SMILES: COc1ccccc1COc1cccc(c1)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C20H21N3O2/c1-24-19-8-3-2-5-15(19)13-25-16-7-4-6-14(11-16)20-22-17-9-10-21-12-18(17)23-20/h2-8,11,21H,9-10,12-13H2,1H3,(H,22,23)
• InChIKey: DRONYBFLBGAUSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(2-methoxyphenyl)methoxy]phenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-{3-[(2-methoxyphenyl)methoxy]phenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-{3-[(2-methoxybenzyl)oxy]phenyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.196746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09762296
• LogD (pH = 7.4): 1.8233848
• Log P: 2.6596856
• 摩尔折射率: 107.6767 cm^3
• 极化性: 38.28485 Å^3
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.8
• LOG S: -3.03
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 5