2-ethyl-4-methyl-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,3-oxazole-5-carboxamide

• ChemBase编号: 498839
• 分子式: C16H17F3N2O2
• 平均质量: 326.3135896
• 单一同位素质量: 326.12421245
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H17F3N2O2/c1-3-13-21-10(2)14(23-13)15(22)20-8-7-11-5-4-6-12(9-11)16(17,18)19/h4-6,9H,3,7-8H2,1-2H3,(H,20,22)
• InChIKey: MQYLTLLEUGOONZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.941259
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7554076
• LogD (pH = 7.4): 2.755408
• Log P: 2.7554083
• 摩尔折射率: 79.6204 cm^3
• 极化性: 28.972277 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.13
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5