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

• ChemBase编号: 386827
• 分子式: C19H19F3N4O
• 平均质量: 376.3755696
• 单一同位素质量: 376.15109591
• SMILES: n1c(noc1CN(Cc1ncc(cc1)CC)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1onc(n1)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C19H19F3N4O/c1-3-13-4-9-16(23-10-13)11-26(2)12-17-24-18(25-27-17)14-5-7-15(8-6-14)19(20,21)22/h4-10H,3,11-12H2,1-2H3
• InChIKey: AXJJNWAQTKPICO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl](methyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl](methyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• 别名: 1-(5-ethyl-2-pyridinyl)-N-methyl-N-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)methanamine

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.28062
• LogD (pH = 7.4): 4.6882086
• Log P: 4.696897
• 摩尔折射率: 107.5043 cm^3
• 极化性: 36.07153 Å^3
• 极化表面积: 55.05 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.3
• 极化表面积: 55.05 Å^2