5-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 840255
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(C(=O)N2Cc3c([nH]cn3)CC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H17N3O2/c1-10-3-4-12-11(2)16(22-15(12)7-10)17(21)20-6-5-13-14(8-20)19-9-18-13/h3-4,7,9H,5-6,8H2,1-2H3,(H,18,19)
• InChIKey: AVYMOXRWTDSTQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-[(3,6-dimethyl-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: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2647036
• LogD (pH = 7.4): 1.779207
• Log P: 1.7958686
• 摩尔折射率: 84.0735 cm^3
• 极化性: 32.27045 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.17
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 1