3-ethyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 786806
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)C2ON=C(C2)CC)cccc1
• Canonical SMILES: CCC1=NOC(C1)C(=O)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C17H20N4O2/c1-3-14-10-16(23-20-14)17(22)19-11-13-6-4-5-7-15(13)21-9-8-18-12(21)2/h4-9,16H,3,10-11H2,1-2H3,(H,19,22)
• InChIKey: WREQUWOXAZIFES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-ethyl-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-ethyl-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.955249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8909488
• LogD (pH = 7.4): 1.7162821
• Log P: 1.8499733
• 摩尔折射率: 96.8165 cm^3
• 极化性: 33.96407 Å^3
• 极化表面积: 68.51 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: 1.98
• LOG S: -3.17
• 极化表面积: 68.51 Å^2
• 可自由旋转的化学键: 5