5-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 449844
• 分子式: C16H14ClN3O3
• 平均质量: 331.75366
• 单一同位素质量: 331.072369
• SMILES: c1(oc2c(c1)cc(cc2OC)Cl)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: COc1cc(Cl)cc2c1oc(c2)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H14ClN3O3/c1-22-13-6-10(17)4-9-5-14(23-15(9)13)16(21)20-3-2-11-12(7-20)19-8-18-11/h4-6,8H,2-3,7H2,1H3,(H,18,19)
• InChIKey: VVVHADYNQJKMHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-[(5-chloro-7-methoxy-1-benzofuran-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.68423426
• LogD (pH = 7.4): 1.1987377
• Log P: 1.2153994
• 摩尔折射率: 85.2591 cm^3
• 极化性: 33.17691 Å^3
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.19
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 2