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

• ChemBase编号: 515223
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(N(CC)C)cc1
• Canonical SMILES: CCN(c1ccc(cn1)c1onc(n1)Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C18H20N4O2/c1-4-22(2)17-10-7-14(12-19-17)18-20-16(21-24-18)11-13-5-8-15(23-3)9-6-13/h5-10,12H,4,11H2,1-3H3
• InChIKey: QSMXKWGDKBBPEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8205328
• LogD (pH = 7.4): 3.9105253
• Log P: 3.9118087
• 摩尔折射率: 104.919 cm^3
• 极化性: 35.350224 Å^3
• 极化表面积: 64.28 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: 5
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.28
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4