2-(2-hydroxyphenyl)-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 445312
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: n1c(noc1CN(C(=O)Cc1c(O)cccc1)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)Cc1ccccc1O)C
• InChI: InChI=1S/C19H19N3O3/c1-13-6-5-8-15(10-13)19-20-17(25-21-19)12-22(2)18(24)11-14-7-3-4-9-16(14)23/h3-10,23H,11-12H2,1-2H3
• InChIKey: JUCXMNVQGFARGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenyl)-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(2-hydroxyphenyl)-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-(2-hydroxyphenyl)-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.286105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5868225
• LogD (pH = 7.4): 3.5813076
• Log P: 3.5868933
• 摩尔折射率: 105.9701 cm^3
• 极化性: 36.24822 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.69
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5