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

• ChemBase编号: 533517
• 分子式: C16H17F3N2O2
• 平均质量: 326.3135896
• 单一同位素质量: 326.12421245
• SMILES: c1(cc(no1)C(C)C)C(=O)NCCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(c1noc(c1)C(=O)NCCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H17F3N2O2/c1-10(2)13-9-14(23-21-13)15(22)20-7-6-11-4-3-5-12(8-11)16(17,18)19/h3-5,8-10H,6-7H2,1-2H3,(H,20,22)
• InChIKey: QINPCZQSBHWMDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.449333
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5979826
• LogD (pH = 7.4): 3.5979495
• Log P: 3.5979838
• 摩尔折射率: 80.4868 cm^3
• 极化性: 29.042513 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: 2.45
• LOG S: -3.67
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6