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

• ChemBase编号: 365296
• 分子式: C18H21F3N2O
• 平均质量: 338.3673496
• 单一同位素质量: 338.16059796
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(CC(=C)C)CC
• Canonical SMILES: CCN(Cc1nc(oc1C)c1cccc(c1)C(F)(F)F)CC(=C)C
• InChI: InChI=1S/C18H21F3N2O/c1-5-23(10-12(2)3)11-16-13(4)24-17(22-16)14-7-6-8-15(9-14)18(19,20)21/h6-9H,2,5,10-11H2,1,3-4H3
• InChIKey: YNFQKJJLGMOTBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1888921
• LogD (pH = 7.4): 3.8946316
• Log P: 4.371605
• 摩尔折射率: 99.2062 cm^3
• 极化性: 33.47947 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 4.59
• LOG S: -4.39
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5