1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)azepane

• ChemBase编号: 519492
• 分子式: C16H18F3N3O
• 平均质量: 325.3288296
• 单一同位素质量: 325.14019687
• SMILES: n1c(noc1CN1CCCCCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)c1noc(n1)CN1CCCCCC1)(F)F
• InChI: InChI=1S/C16H18F3N3O/c17-16(18,19)13-7-5-12(6-8-13)15-20-14(23-21-15)11-22-9-3-1-2-4-10-22/h5-8H,1-4,9-11H2
• InChIKey: SGVQXXMMPKTTIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)azepane
• IUPAC传统名: 1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)azepane
• 别名: 1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)azepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8828645
• LogD (pH = 7.4): 3.655188
• Log P: 4.3412185
• 摩尔折射率: 92.6716 cm^3
• 极化性: 30.448845 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.07
• LOG S: -3.6
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3