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

• ChemBase编号: 736726
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(nc([nH]1)CNC(=O)C(OC)(C)C)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: COC(C(=O)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1)(C)C
• InChI: InChI=1S/C21H24N4O2/c1-14-8-10-15(11-9-14)18-19(16-7-5-6-12-22-16)25-17(24-18)13-23-20(26)21(2,3)27-4/h5-12H,13H2,1-4H3,(H,23,26)(H,24,25)
• InChIKey: SKYBLGIGHCXSEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9541667
• LogD (pH = 7.4): 2.981428
• Log P: 2.9818673
• 摩尔折射率: 104.2078 cm^3
• 极化性: 42.897495 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.080225

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.75
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6