ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}){[4-(pyrimidin-2-yloxy)phenyl]methyl}amine

• ChemBase编号: 660771
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(noc1CC(C)C)CN(Cc1ccc(Oc2ncccn2)cc1)CC
• Canonical SMILES: CCN(Cc1noc(n1)CC(C)C)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C20H25N5O2/c1-4-25(14-18-23-19(27-24-18)12-15(2)3)13-16-6-8-17(9-7-16)26-20-21-10-5-11-22-20/h5-11,15H,4,12-14H2,1-3H3
• InChIKey: PSUDCZQITOEUHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}){[4-(pyrimidin-2-yloxy)phenyl]methyl}amine
• IUPAC传统名: ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}){[4-(pyrimidin-2-yloxy)phenyl]methyl}amine
• 别名: N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-[4-(pyrimidin-2-yloxy)benzyl]ethanamine

理论计算性质

JChem

• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4580321
• LogD (pH = 7.4): 3.9537218
• Log P: 3.965691
• 摩尔折射率: 105.157 cm^3
• 极化性: 39.752422 Å^3

Provided by Chembridge

• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 7
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.43