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

• ChemBase编号: 607412
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1c(noc1CN(Cc1c(cncc1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN(Cc1ccncc1C)C
• InChI: InChI=1S/C18H20N4O2/c1-13-10-19-9-8-15(13)11-22(2)12-17-20-18(21-24-17)14-4-6-16(23-3)7-5-14/h4-10H,11-12H2,1-3H3
• InChIKey: AREVBQVGQSHKJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7693479
• LogD (pH = 7.4): 2.9644995
• Log P: 3.0431392
• 摩尔折射率: 103.915 cm^3
• 极化性: 35.73491 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: 6
• 质子供体: 0
• Log P: 2.19
• LOG S: -1.53
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5