ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine

• ChemBase编号: 611807
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(nnc(o1)CC)CN(Cc1cc(OCC(=C)C)ccc1)CC
• Canonical SMILES: CCN(Cc1nnc(o1)CC)Cc1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C18H25N3O2/c1-5-17-19-20-18(23-17)12-21(6-2)11-15-8-7-9-16(10-15)22-13-14(3)4/h7-10H,3,5-6,11-13H2,1-2,4H3
• InChIKey: ABYLRSBKCZWMBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.548131
• LogD (pH = 7.4): 2.625481
• Log P: 2.6910703
• 摩尔折射率: 93.19 cm^3
• 极化性: 35.32119 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.6
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 9