2-(furan-2-yl)-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-oxoacetamide

• ChemBase编号: 345592
• 分子式: C22H18N4O3
• 平均质量: 386.40332
• 单一同位素质量: 386.13789046
• SMILES: c1(c(nc([nH]1)CNC(=O)C(=O)c1occc1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)C(=O)c1ccco1
• InChI: InChI=1S/C22H18N4O3/c1-14-7-9-15(10-8-14)19-20(16-5-2-3-11-23-16)26-18(25-19)13-24-22(28)21(27)17-6-4-12-29-17/h2-12H,13H2,1H3,(H,24,28)(H,25,26)
• InChIKey: YKVATTBIHUAZNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-oxoacetamide
• IUPAC传统名: 2-(furan-2-yl)-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-oxoacetamide
• 别名: 2-(2-furyl)-N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 10.967436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9008503
• LogD (pH = 7.4): 2.9280756
• Log P: 2.9285386
• 摩尔折射率: 106.5501 cm^3
• 极化性: 43.159443 Å^3
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.61
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 6