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

• ChemBase编号: 769689
• 分子式: C16H13F3N4O
• 平均质量: 334.2958296
• 单一同位素质量: 334.10414572
• SMILES: n1c(noc1CNCc1ccncc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)c1noc(n1)CNCc1ccncc1)(F)F
• InChI: InChI=1S/C16H13F3N4O/c17-16(18,19)13-3-1-12(2-4-13)15-22-14(24-23-15)10-21-9-11-5-7-20-8-6-11/h1-8,21H,9-10H2
• InChIKey: CDJUAFIJSXRZKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.069756
• LogD (pH = 7.4): 3.1446598
• Log P: 3.2097845
• 摩尔折射率: 93.0896 cm^3
• 极化性: 30.673998 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -2.21
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 6