N-methyl-2-[(2-methylprop-2-en-1-yl)oxy]-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

• ChemBase编号: 361622
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1c(noc1CN(C(=O)c1c(OCC(=C)C)cccc1)C)c1ccncc1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C20H20N4O3/c1-14(2)13-26-17-7-5-4-6-16(17)20(25)24(3)12-18-22-19(23-27-18)15-8-10-21-11-9-15/h4-11H,1,12-13H2,2-3H3
• InChIKey: QXTYYOLHZKMBPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(2-methylprop-2-en-1-yl)oxy]-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• IUPAC传统名: N-methyl-2-[(2-methylprop-2-en-1-yl)oxy]-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• 别名: N-methyl-2-[(2-methylprop-2-en-1-yl)oxy]-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.825184
• LogD (pH = 7.4): 2.8257263
• Log P: 2.8257332
• 摩尔折射率: 112.6476 cm^3
• 极化性: 38.734905 Å^3
• 极化表面积: 81.35 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: 2.23
• LOG S: -3.77
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7