2-ethyl-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 591946
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(C(=O)NC(Cn2cncc2)c2ccccc2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)NC(c1ccccc1)Cn1cncc1)C
• InChI: InChI=1S/C18H20N4O2/c1-3-16-20-13(2)17(24-16)18(23)21-15(11-22-10-9-19-12-22)14-7-5-4-6-8-14/h4-10,12,15H,3,11H2,1-2H3,(H,21,23)
• InChIKey: CYLWMXIKFCOLBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[2-(imidazol-1-yl)-1-phenylethyl]-4-methyl-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.006087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0244402
• LogD (pH = 7.4): 1.4888461
• Log P: 1.5555925
• 摩尔折射率: 90.5024 cm^3
• 极化性: 34.212963 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.96
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6