N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 415561
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NC(c1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)C(NC(=O)c1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C17H17N3O3/c1-3-13-9-15(22-19-13)11(2)18-17(21)14-10-16(23-20-14)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,18,21)
• InChIKey: XJNGYQCUOHFHQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-[1-(3-ethyl-5-isoxazolyl)ethyl]-5-phenyl-3-isoxazolecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.11
• 极化表面积: 81.16 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.560516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6226819
• LogD (pH = 7.4): 2.6226823
• Log P: 2.622685
• 摩尔折射率: 85.6861 cm^3
• 极化性: 32.97199 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5