ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})[(6-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 842719
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: n1c(onc1COC)CN(Cc1nc(ccc1)C)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1cccc(n1)C)CC
• InChI: InChI=1S/C14H20N4O2/c1-4-18(8-12-7-5-6-11(2)15-12)9-14-16-13(10-19-3)17-20-14/h5-7H,4,8-10H2,1-3H3
• InChIKey: NKQXCTXXWCCZDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})[(6-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})[(6-methylpyridin-2-yl)methyl]amine
• 别名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-[(6-methylpyridin-2-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0827042
• LogD (pH = 7.4): 1.3709197
• Log P: 1.3761296
• 摩尔折射率: 76.8952 cm^3
• 极化性: 29.172419 Å^3
• 极化表面积: 64.28 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: 6
• 质子供体: 0
• Log P: 0.41
• LOG S: 0.56
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7