N-(2,3-dimethylphenyl)-2-({[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}amino)acetamide

• ChemBase编号: 637349
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(noc(c1)CNCC(=O)Nc1c(c(ccc1)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(c1)CNCC(=O)Nc1cccc(c1C)C
• InChI: InChI=1S/C21H23N3O3/c1-14-7-6-9-18(15(14)2)23-21(25)13-22-12-16-11-19(24-27-16)17-8-4-5-10-20(17)26-3/h4-11,22H,12-13H2,1-3H3,(H,23,25)
• InChIKey: LHDPXCHVDMLPCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylphenyl)-2-({[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}amino)acetamide
• IUPAC传统名: N-(2,3-dimethylphenyl)-2-({[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}amino)acetamide
• 别名: N-(2,3-dimethylphenyl)-2-({[3-(2-methoxyphenyl)isoxazol-5-yl]methyl}amino)acetamide

理论计算性质

JChem

• Acid pKa: 13.656081
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2348409
• LogD (pH = 7.4): 3.5151484
• Log P: 3.6306736
• 摩尔折射率: 106.2972 cm^3
• 极化性: 41.15856 Å^3
• 极化表面积: 76.39 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: 5
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.84
• 极化表面积: 76.39 Å^2
• 可自由旋转的化学键: 7