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

• ChemBase编号: 695084
• 分子式: C16H15F3N2O2
• 平均质量: 324.2977096
• 单一同位素质量: 324.10856239
• SMILES: c1(c(C2CC2)ocn1)C(=O)NCCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1ncoc1C1CC1)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N2O2/c17-16(18,19)12-3-1-2-10(8-12)6-7-20-15(22)13-14(11-4-5-11)23-9-21-13/h1-3,8-9,11H,4-7H2,(H,20,22)
• InChIKey: XVJBOOXGHJBMED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.159061
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8896172
• LogD (pH = 7.4): 2.8896172
• Log P: 2.8896174
• 摩尔折射率: 78.0549 cm^3
• 极化性: 28.346157 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: 2.4
• LOG S: -3.62
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6