N-{1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,6-dimethylaniline

• ChemBase编号: 458088
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: n1c(onc1CCOC)C(Nc1c(cccc1C)C)C
• Canonical SMILES: COCCc1noc(n1)C(Nc1c(C)cccc1C)C
• InChI: InChI=1S/C15H21N3O2/c1-10-6-5-7-11(2)14(10)16-12(3)15-17-13(18-20-15)8-9-19-4/h5-7,12,16H,8-9H2,1-4H3
• InChIKey: PZQUXWFDWAPYOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,6-dimethylaniline
• IUPAC传统名: N-{1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,6-dimethylaniline
• 别名: (2,6-dimethylphenyl){1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}amine

理论计算性质

JChem

• Acid pKa: 16.985998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2395675
• LogD (pH = 7.4): 3.2397933
• Log P: 3.2397962
• 摩尔折射率: 81.161 cm^3
• 极化性: 29.52548 Å^3
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.31
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 6