methyl[3-(5-methylfuran-2-yl)butyl]{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amine

• ChemBase编号: 846162
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: n1c(noc1C(C)C)CN(CCC(c1oc(cc1)C)C)C
• Canonical SMILES: CN(Cc1noc(n1)C(C)C)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C16H25N3O2/c1-11(2)16-17-15(18-21-16)10-19(5)9-8-12(3)14-7-6-13(4)20-14/h6-7,11-12H,8-10H2,1-5H3
• InChIKey: NMVIOBVEWLWIHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(5-methylfuran-2-yl)butyl]{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amine
• IUPAC传统名: [(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)[3-(5-methylfuran-2-yl)butyl]amine
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-(5-methyl-2-furyl)-1-butanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4594622
• LogD (pH = 7.4): 3.410661
• Log P: 3.4570963
• 摩尔折射率: 84.5044 cm^3
• 极化性: 31.608791 Å^3
• 极化表面积: 55.3 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: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.11
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 7