4-cyano-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylbenzamide

• ChemBase编号: 744767
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: C(=O)(c1ccc(C#N)cc1)N(CCOc1c(ccc(c1)C)C)C
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N(CCOc1cc(C)ccc1C)C
• InChI: InChI=1S/C19H20N2O2/c1-14-4-5-15(2)18(12-14)23-11-10-21(3)19(22)17-8-6-16(13-20)7-9-17/h4-9,12H,10-11H2,1-3H3
• InChIKey: APBGLBVWHICADB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylbenzamide
• IUPAC传统名: 4-cyano-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylbenzamide
• 别名: 4-cyano-N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7982268
• LogD (pH = 7.4): 3.7982268
• Log P: 3.7982268
• 摩尔折射率: 91.286 cm^3
• 极化性: 34.314674 Å^3
• 极化表面积: 53.33 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: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.68
• 极化表面积: 53.33 Å^2
• 可自由旋转的化学键: 5