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

• ChemBase编号: 541027
• 分子式: C18H23F3N2O2
• 平均质量: 356.3826296
• 单一同位素质量: 356.17116265
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN(C(C)C)CCOC
• Canonical SMILES: COCCN(C(C)C)Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O2/c1-12(2)23(9-10-24-4)11-16-13(3)25-17(22-16)14-5-7-15(8-6-14)18(19,20)21/h5-8,12H,9-11H2,1-4H3
• InChIKey: WNZVPJVQVLLPIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)(propan-2-yl)amine
• IUPAC传统名: isopropyl(2-methoxyethyl)({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amine
• 别名: N-(2-methoxyethyl)-N-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-2-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4968029
• LogD (pH = 7.4): 3.225883
• Log P: 3.7665935
• 摩尔折射率: 101.2238 cm^3
• 极化性: 34.465748 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -3.21
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5