N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 492527
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(noc1CN(C(=O)COc1c(c(ccc1C)C)C)C)c1ncccc1
• Canonical SMILES: CN(C(=O)COc1c(C)ccc(c1C)C)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H22N4O3/c1-13-8-9-14(2)19(15(13)3)26-12-18(25)24(4)11-17-22-20(23-27-17)16-7-5-6-10-21-16/h5-10H,11-12H2,1-4H3
• InChIKey: YVWYDJQZNQICRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2-(2,3,6-trimethylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.53836
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.701326
• LogD (pH = 7.4): 3.701326
• Log P: 3.701326
• 摩尔折射率: 112.7829 cm^3
• 极化性: 38.9757 Å^3
• 极化表面积: 81.35 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: 2.66
• LOG S: -4.14
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6