N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-(1H-imidazol-2-yl)benzamide

• ChemBase编号: 396480
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(c2c(C(=O)NCC3ON=C(C3)CC)cccc2)ncc[nH]1
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C16H18N4O2/c1-2-11-9-12(22-20-11)10-19-16(21)14-6-4-3-5-13(14)15-17-7-8-18-15/h3-8,12H,2,9-10H2,1H3,(H,17,18)(H,19,21)
• InChIKey: QEFHXTHSUAQVKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-(1H-imidazol-2-yl)benzamide
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-(1H-imidazol-2-yl)benzamide
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-2-(1H-imidazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.35553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4001262
• LogD (pH = 7.4): 1.9556112
• Log P: 1.9747025
• 摩尔折射率: 93.0567 cm^3
• 极化性: 31.985409 Å^3
• 极化表面积: 79.37 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: 2
• Log P: 1.29
• LOG S: -2.48
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5