1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}azocane

• ChemBase编号: 320327
• 分子式: C19H21F3N2O3
• 平均质量: 382.3768496
• 单一同位素质量: 382.1504272
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1)C(F)(F)F)N1CCCCCCC1
• InChI: InChI=1S/C19H21F3N2O3/c20-19(21,22)14-7-6-8-15(11-14)26-13-17-23-16(12-27-17)18(25)24-9-4-2-1-3-5-10-24/h6-8,11-12H,1-5,9-10,13H2
• InChIKey: HVZJEEAEPPETNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}azocane
• IUPAC传统名: 1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carbonyl}azocane
• 别名: 1-[(2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazol-4-yl)carbonyl]azocane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8563
• LogD (pH = 7.4): 3.8563
• Log P: 3.8563
• 摩尔折射率: 92.9877 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.81
• LOG S: -4.29
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4