(5-{[4-(3-methyl-1-benzofuran-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}furan-2-yl)methanol

• ChemBase编号: 760299
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2oc(cc2)CO)oc2c(c1C)cccc2
• Canonical SMILES: OCc1ccc(o1)CN1CCc2c(C1c1oc3c(c1C)cccc3)nc[nH]2
• InChI: InChI=1S/C21H21N3O3/c1-13-16-4-2-3-5-18(16)27-21(13)20-19-17(22-12-23-19)8-9-24(20)10-14-6-7-15(11-25)26-14/h2-7,12,20,25H,8-11H2,1H3,(H,22,23)
• InChIKey: IKJMJNIVIOPJQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[4-(3-methyl-1-benzofuran-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[4-(3-methyl-1-benzofuran-2-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}furan-2-yl)methanol
• 别名: (5-{[4-(3-methyl-1-benzofuran-2-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 12.85107
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.88370323
• LogD (pH = 7.4): 1.9824162
• Log P: 2.075179
• 摩尔折射率: 102.1454 cm^3
• 极化性: 39.864616 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -1.96
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4