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

• ChemBase编号: 821833
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1c([nH]c2c1CNCC2)c1cc(OCc2cc(OC)ccc2)ccc1
• Canonical SMILES: COc1cccc(c1)COc1cccc(c1)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C20H21N3O2/c1-24-16-6-2-4-14(10-16)13-25-17-7-3-5-15(11-17)20-22-18-8-9-21-12-19(18)23-20/h2-7,10-11,21H,8-9,12-13H2,1H3,(H,22,23)
• InChIKey: VIBKKJWJRILWBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.196751
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.097622864
• LogD (pH = 7.4): 1.8233846
• Log P: 2.6596856
• 摩尔折射率: 107.6767 cm^3
• 极化性: 38.284573 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