2-(3-methyl-1,2-oxazol-5-yl)-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}acetamide

• ChemBase编号: 656383
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(c(nc([nH]1)CNC(=O)Cc1onc(c1)C)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: O=C(Cc1onc(c1)C)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C22H21N5O2/c1-14-6-8-16(9-7-14)21-22(18-5-3-4-10-23-18)26-19(25-21)13-24-20(28)12-17-11-15(2)27-29-17/h3-11H,12-13H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: JZLYDZIAQRNCDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.4047153
• 摩尔折射率: 109.1801 cm^3
• 极化性: 43.98871 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.08101
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3770082
• LogD (pH = 7.4): 2.404276

Provided by Chembridge

• Log P: 2.56
• LOG S: -4.21
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2