2-{[4-(1-benzofuran-5-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-4-methylphenol

• ChemBase编号: 505159
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cc2c(occ2)cc1)Cc1c(ccc(c1)C)O
• Canonical SMILES: Cc1ccc(c(c1)CN1CCc2c(C1c1ccc3c(c1)cco3)nc[nH]2)O
• InChI: InChI=1S/C22H21N3O2/c1-14-2-4-19(26)17(10-14)12-25-8-6-18-21(24-13-23-18)22(25)16-3-5-20-15(11-16)7-9-27-20/h2-5,7,9-11,13,22,26H,6,8,12H2,1H3,(H,23,24)
• InChIKey: FAGGCLVYDRLEIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(1-benzofuran-5-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-4-methylphenol
• IUPAC传统名: 2-{[4-(1-benzofuran-5-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-4-methylphenol
• 别名: 2-{[4-(1-benzofuran-5-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}-4-methylphenol

理论计算性质

JChem

• Acid pKa: 9.097213
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8169619
• LogD (pH = 7.4): 3.3280923
• Log P: 3.50021
• 摩尔折射率: 105.1645 cm^3
• 极化性: 41.16915 Å^3
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -2.46
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 3