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

• ChemBase编号: 336182
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c(nc([nH]1)CNC(=O)C1NCCOC1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)C1NCCOC1
• InChI: InChI=1S/C21H23N5O2/c1-14-5-7-15(8-6-14)19-20(16-4-2-3-9-22-16)26-18(25-19)12-24-21(27)17-13-28-11-10-23-17/h2-9,17,23H,10-13H2,1H3,(H,24,27)(H,25,26)
• InChIKey: VCSJGNZFYLCCQQ-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}morpholine-3-carboxamide
• IUPAC传统名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}morpholine-3-carboxamide
• 别名: N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}morpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.081821
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.10587956
• LogD (pH = 7.4): 1.5053066
• Log P: 1.6563652
• 摩尔折射率: 105.5013 cm^3
• 极化性: 43.68098 Å^3
• 极化表面积: 91.93 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: 3
• Log P: 1.64
• LOG S: -3.35
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 5