1-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}azocane

• ChemBase编号: 521537
• 分子式: C19H21F3N2O3
• 平均质量: 382.3768496
• 单一同位素质量: 382.1504272
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(F)(F)F)N1CCCCCCC1
• InChI: InChI=1S/C19H21F3N2O3/c20-19(21,22)14-7-6-8-15(11-14)26-13-16-12-17(23-27-16)18(25)24-9-4-2-1-3-5-10-24/h6-8,11-12H,1-5,9-10,13H2
• InChIKey: QERYEGJPRMDOOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}azocane
• IUPAC传统名: 1-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}azocane
• 别名: 1-[(5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolyl)carbonyl]azocane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1257887
• LogD (pH = 7.4): 4.1257887
• Log P: 4.1257887
• 摩尔折射率: 94.2708 cm^3
• 极化性: 34.60232 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: 4.23
• LOG S: -4.93
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4