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

• ChemBase编号: 452256
• 分子式: C21H22F3N3O
• 平均质量: 389.4140896
• 单一同位素质量: 389.171497
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C21H22F3N3O/c1-4-15-5-10-18(25-11-15)12-27(3)13-19-14(2)28-20(26-19)16-6-8-17(9-7-16)21(22,23)24/h5-11H,4,12-13H2,1-3H3
• InChIKey: BSJGRFSBBHAABL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9299822
• LogD (pH = 7.4): 4.5674567
• Log P: 4.5864487
• 摩尔折射率: 112.5886 cm^3
• 极化性: 38.651154 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.18
• LOG S: -5.42
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5