1-({3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl}methyl)azepan-3-amine

• ChemBase编号: 356277
• 分子式: C17H20F3N3O2
• 平均质量: 355.3548096
• 单一同位素质量: 355.15076156
• SMILES: c1(noc(c1)CN1CC(N)CCCC1)c1c(OC(F)(F)F)cccc1
• Canonical SMILES: NC1CCCCN(C1)Cc1onc(c1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C17H20F3N3O2/c18-17(19,20)24-16-7-2-1-6-14(16)15-9-13(25-22-15)11-23-8-4-3-5-12(21)10-23/h1-2,6-7,9,12H,3-5,8,10-11,21H2
• InChIKey: DVTBXKNHMFETPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl}methyl)azepan-3-amine
• IUPAC传统名: 1-({3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl}methyl)azepan-3-amine
• 别名: 1-({3-[2-(trifluoromethoxy)phenyl]isoxazol-5-yl}methyl)azepan-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.255151
• LogD (pH = 7.4): 1.5279837
• Log P: 3.7765257
• 摩尔折射率: 83.5167 cm^3
• 极化性: 34.181164 Å^3
• 极化表面积: 64.52 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: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.51
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 5