2-(2,3-dimethylphenoxy)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase编号: 639937
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n1c(oc(n1)CN(C(=O)COc1c(c(ccc1)C)C)C)c1ccccc1
• Canonical SMILES: CN(C(=O)COc1cccc(c1C)C)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H21N3O3/c1-14-8-7-11-17(15(14)2)25-13-19(24)23(3)12-18-21-22-20(26-18)16-9-5-4-6-10-16/h4-11H,12-13H2,1-3H3
• InChIKey: SQTHWISSWGDKIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.538956
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7646596
• LogD (pH = 7.4): 2.7646596
• Log P: 2.7646596
• 摩尔折射率: 110.2706 cm^3
• 极化性: 38.089375 Å^3
• 极化表面积: 68.46 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: 2.2
• LOG S: -3.64
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6