4-[2-(2,3-dimethylphenoxy)ethyl]-N,N-dimethylbenzamide

• ChemBase编号: 326709
• 分子式: C19H23NO2
• 平均质量: 297.39142
• 单一同位素质量: 297.17287898
• SMILES: C(=O)(c1ccc(cc1)CCOc1c(c(ccc1)C)C)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CCOc1cccc(c1C)C)C
• InChI: InChI=1S/C19H23NO2/c1-14-6-5-7-18(15(14)2)22-13-12-16-8-10-17(11-9-16)19(21)20(3)4/h5-11H,12-13H2,1-4H3
• InChIKey: RNZQTBDYEYVLOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,3-dimethylphenoxy)ethyl]-N,N-dimethylbenzamide
• IUPAC传统名: 4-[2-(2,3-dimethylphenoxy)ethyl]-N,N-dimethylbenzamide
• 别名: 4-[2-(2,3-dimethylphenoxy)ethyl]-N,N-dimethylbenzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.153544
• LogD (pH = 7.4): 4.153544
• Log P: 4.153544
• 摩尔折射率: 90.843 cm^3
• 极化性: 34.255974 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.06
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5