N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1,4-dioxane-2-carboxamide

• ChemBase编号: 481520
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(c(nc([nH]1)CNC(=O)C1OCCOC1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)C1OCCOC1
• InChI: InChI=1S/C21H22N4O3/c1-14-5-7-15(8-6-14)19-20(16-4-2-3-9-22-16)25-18(24-19)12-23-21(26)17-13-27-10-11-28-17/h2-9,17H,10-13H2,1H3,(H,23,26)(H,24,25)
• InChIKey: SARINVATOPKHMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.077997
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9460921
• LogD (pH = 7.4): 1.9733533
• Log P: 1.973793
• 摩尔折射率: 103.8204 cm^3
• 极化性: 42.82716 Å^3
• 极化表面积: 89.13 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: 5
• 质子供体: 2
• Log P: 2.45
• LOG S: -4.05
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 5