5-{[3-(4-methoxyphenoxy)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 740097
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c12c([nH]cn1)CCN(C2)Cc1cc(Oc2ccc(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(cc1)Oc1cccc(c1)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C20H21N3O2/c1-24-16-5-7-17(8-6-16)25-18-4-2-3-15(11-18)12-23-10-9-19-20(13-23)22-14-21-19/h2-8,11,14H,9-10,12-13H2,1H3,(H,21,22)
• InChIKey: CSURRFXGIBWIDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(4-methoxyphenoxy)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-{[3-(4-methoxyphenoxy)phenyl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-[3-(4-methoxyphenoxy)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.044271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7269883
• LogD (pH = 7.4): 2.3574376
• Log P: 2.6759217
• 摩尔折射率: 97.6474 cm^3
• 极化性: 37.663315 Å^3
• 极化表面积: 50.38 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: 1
• Log P: 2.53
• LOG S: -2.8
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5