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

• ChemBase编号: 547951
• 分子式: C18H19F3N2O3
• 平均质量: 368.3502696
• 单一同位素质量: 368.13477714
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1)C(F)(F)F)N1CCCCCC1
• InChI: InChI=1S/C18H19F3N2O3/c19-18(20,21)13-6-5-7-14(10-13)25-12-16-22-15(11-26-16)17(24)23-8-3-1-2-4-9-23/h5-7,10-11H,1-4,8-9,12H2
• InChIKey: IZONONPIKOSBJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4117315
• LogD (pH = 7.4): 3.4117315
• Log P: 3.4117315
• 摩尔折射率: 88.3867 cm^3
• 极化性: 32.785988 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: 3.25
• LOG S: -4.35
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4