N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

• ChemBase编号: 848760
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c12c(c(co1)CC(=O)NCc1c(n3cncc3)nccc1)c(cc(c2C)C)C
• Canonical SMILES: O=C(Cc1coc2c1c(C)cc(c2C)C)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C22H22N4O2/c1-14-9-15(2)20-18(12-28-21(20)16(14)3)10-19(27)25-11-17-5-4-6-24-22(17)26-8-7-23-13-26/h4-9,12-13H,10-11H2,1-3H3,(H,25,27)
• InChIKey: KKKZPZXSPVJNBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.2221985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1405172
• LogD (pH = 7.4): 3.5676675
• Log P: 3.591538
• 摩尔折射率: 118.7668 cm^3
• 极化性: 41.83769 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.03
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5