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

• ChemBase编号: 646796
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: n1c(onc1C)CN(CCC(c1oc(cc1)C)C)CC
• Canonical SMILES: CCN(Cc1onc(n1)C)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C15H23N3O2/c1-5-18(10-15-16-13(4)17-20-15)9-8-11(2)14-7-6-12(3)19-14/h6-7,11H,5,8-10H2,1-4H3
• InChIKey: JFDDCDGEKCDHLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl][3-(5-methylfuran-2-yl)butyl]amine
• IUPAC传统名: ethyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl][3-(5-methylfuran-2-yl)butyl]amine
• 别名: N-ethyl-3-(5-methyl-2-furyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]butan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6911111
• LogD (pH = 7.4): 2.3032365
• Log P: 2.621249
• 摩尔折射率: 80.0516 cm^3
• 极化性: 29.771158 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: 2.92
• LOG S: -2.71
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 7