N-cyclohexyl-N-methyl-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 722301
• 分子式: C19H21F3N2O3
• 平均质量: 382.3768496
• 单一同位素质量: 382.1504272
• SMILES: c1(C(=O)N(C2CCCCC2)C)nc(oc1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)C1CCCCC1
• InChI: InChI=1S/C19H21F3N2O3/c1-24(14-7-3-2-4-8-14)18(25)16-11-27-17(23-16)12-26-15-9-5-6-13(10-15)19(20,21)22/h5-6,9-11,14H,2-4,7-8,12H2,1H3
• InChIKey: GPRDDMJZKPTNPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9160674
• LogD (pH = 7.4): 3.9160674
• Log P: 3.9160674
• 摩尔折射率: 92.6579 cm^3
• 极化性: 34.598278 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 3.53
• LOG S: -5.11
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5