N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 482577
• 分子式: C11H12F3N5O2
• 平均质量: 303.2404896
• 单一同位素质量: 303.09430931
• SMILES: n1c(noc1CCNc1nc(C(F)(F)F)ccn1)COC
• Canonical SMILES: COCc1noc(n1)CCNc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C11H12F3N5O2/c1-20-6-8-18-9(21-19-8)3-5-16-10-15-4-2-7(17-10)11(12,13)14/h2,4H,3,5-6H2,1H3,(H,15,16,17)
• InChIKey: VBXZLOWZVOBPIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.114988
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6337827
• LogD (pH = 7.4): 1.634545
• Log P: 1.6345546
• 摩尔折射率: 68.7967 cm^3
• 极化性: 23.870104 Å^3
• 极化表面积: 85.96 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: 6
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.35
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 7