N-[(3-methyl-1-benzofuran-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 863405
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c12C(C(=O)NCc3c(c4c(o3)cccc4)C)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C17H18N4O2/c1-10-11-4-2-3-5-13(11)23-14(10)8-19-17(22)16-15-12(6-7-18-16)20-9-21-15/h2-5,9,16,18H,6-8H2,1H3,(H,19,22)(H,20,21)
• InChIKey: VXXIEZLLXOPAMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[(3-methyl-1-benzofuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.659262
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.28521514
• LogD (pH = 7.4): 0.8539367
• Log P: 0.9538552
• 摩尔折射率: 86.1075 cm^3
• 极化性: 34.003304 Å^3
• 极化表面积: 82.95 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: 3
• Log P: 0.32
• LOG S: -3.05
• 极化表面积: 82.95 Å^2
• 可自由旋转的化学键: 3