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

• ChemBase编号: 732997
• 分子式: C23H24F3N3O2
• 平均质量: 431.4507696
• 单一同位素质量: 431.18206168
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: Cc1oc(nc1CN(Cc1ccncc1)CC1CCCO1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H24F3N3O2/c1-16-21(28-22(31-16)18-4-6-19(7-5-18)23(24,25)26)15-29(14-20-3-2-12-30-20)13-17-8-10-27-11-9-17/h4-11,20H,2-3,12-15H2,1H3
• InChIKey: QJIYLCUAKIYJPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6156604
• LogD (pH = 7.4): 3.861705
• Log P: 3.9655757
• 摩尔折射率: 121.7233 cm^3
• 极化性: 42.402584 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.33
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7