2-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 730880
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)Cc2c(onc2C)C)cccc1
• Canonical SMILES: O=C(Cc1c(C)noc1C)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C18H20N4O2/c1-12-16(13(2)24-21-12)10-18(23)20-11-15-6-4-5-7-17(15)22-9-8-19-14(22)3/h4-9H,10-11H2,1-3H3,(H,20,23)
• InChIKey: XIAYEWDWYUVTCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(3,5-dimethylisoxazol-4-yl)-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.02027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38224825
• LogD (pH = 7.4): 1.2003092
• Log P: 1.3339068
• 摩尔折射率: 102.2694 cm^3
• 极化性: 35.007427 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.56
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5