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

• ChemBase编号: 832972
• 分子式: C15H15N3O2
• 平均质量: 269.2985
• 单一同位素质量: 269.11642674
• SMILES: N1(C(=O)C2Oc3c(C2)cccc3)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C15H15N3O2/c19-15(14-7-10-3-1-2-4-13(10)20-14)18-6-5-11-12(8-18)17-9-16-11/h1-4,9,14H,5-8H2,(H,16,17)
• InChIKey: HDZPUPYMNPBTHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1-benzofuran-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-(2,3-dihydro-1-benzofuran-2-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444537
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07318517
• LogD (pH = 7.4): 0.58780503
• Log P: 0.6044753
• 摩尔折射率: 73.619 cm^3
• 极化性: 28.215757 Å^3
• 极化表面积: 58.22 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: 0.67
• LOG S: -1.74
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 1