N-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-N-methyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 731140
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: c1(oc(nn1)CC)N(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(c2nnc(o2)CC)C)ccc1OC
• InChI: InChI=1S/C15H21N3O3/c1-5-14-16-17-15(21-14)18(2)9-8-11-6-7-12(19-3)13(10-11)20-4/h6-7,10H,5,8-9H2,1-4H3
• InChIKey: MMJWAGKBZUAOKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2683713
• LogD (pH = 7.4): 2.2683718
• Log P: 2.2683718
• 摩尔折射率: 82.2471 cm^3
• 极化性: 30.28423 Å^3
• 极化表面积: 60.62 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: 2.02
• LOG S: -3.55
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7