4-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole

• ChemBase编号: 700922
• 分子式: C18H17F3N2O3
• 平均质量: 366.3343896
• 单一同位素质量: 366.11912707
• SMILES: c1(C(=O)N2C(C=CC2)CC)nc(oc1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCC1C=CCN1C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O3/c1-2-13-6-4-8-23(13)17(24)15-10-26-16(22-15)11-25-14-7-3-5-12(9-14)18(19,20)21/h3-7,9-10,13H,2,8,11H2,1H3
• InChIKey: FONLIVTUVDTFSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole
• IUPAC传统名: 4-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole
• 别名: 4-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4115849
• LogD (pH = 7.4): 3.4115849
• Log P: 3.4115849
• 摩尔折射率: 88.9361 cm^3
• 极化性: 32.532455 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: 1.98
• LOG S: -3.56
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5