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

• ChemBase编号: 343500
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(nc([nH]1)CNC(=O)CCOC)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: COCCC(=O)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C20H22N4O2/c1-14-6-8-15(9-7-14)19-20(16-5-3-4-11-21-16)24-17(23-19)13-22-18(25)10-12-26-2/h3-9,11H,10,12-13H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: JSJJVIYVLMKICM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}propanamide
• IUPAC传统名: 3-methoxy-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}propanamide
• 别名: 3-methoxy-N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.0840025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1896474
• LogD (pH = 7.4): 2.2169113
• Log P: 2.21735
• 摩尔折射率: 99.7 cm^3
• 极化性: 41.05133 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.94
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7