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

• ChemBase编号: 390369
• 分子式: C15H13F3N4O2
• 平均质量: 338.2845296
• 单一同位素质量: 338.09906034
• SMILES: n1c(noc1CN(Cc1nocc1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc(cc1)C(F)(F)F)Cc1nocc1
• InChI: InChI=1S/C15H13F3N4O2/c1-22(8-12-6-7-23-20-12)9-13-19-14(21-24-13)10-2-4-11(5-3-10)15(16,17)18/h2-7H,8-9H2,1H3
• InChIKey: KAWRYRZMCDIAAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.278914
• LogD (pH = 7.4): 3.470739
• Log P: 3.4738252
• 摩尔折射率: 91.461 cm^3
• 极化性: 29.533653 Å^3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.45
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5