2-{4-[2-(2,4-dimethylphenoxy)ethyl]phenyl}-N-methylacetamide

• ChemBase编号: 422714
• 分子式: C19H23NO2
• 平均质量: 297.39142
• 单一同位素质量: 297.17287898
• SMILES: C(=O)(Cc1ccc(cc1)CCOc1c(cc(cc1)C)C)NC
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)CCOc1ccc(cc1C)C
• InChI: InChI=1S/C19H23NO2/c1-14-4-9-18(15(2)12-14)22-11-10-16-5-7-17(8-6-16)13-19(21)20-3/h4-9,12H,10-11,13H2,1-3H3,(H,20,21)
• InChIKey: FWHWDONONIFSAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2,4-dimethylphenoxy)ethyl]phenyl}-N-methylacetamide
• IUPAC传统名: 2-{4-[2-(2,4-dimethylphenoxy)ethyl]phenyl}-N-methylacetamide
• 别名: 2-{4-[2-(2,4-dimethylphenoxy)ethyl]phenyl}-N-methylacetamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.9100335
• LogD (pH = 7.4): 3.9100335
• Log P: 3.9100335
• 摩尔折射率: 89.9977 cm^3
• 极化性: 34.476135 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.820042
• 质子受体: 2

Provided by Chembridge

• 质子供体: 1
• Log P: 3.25
• LOG S: -4.14
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2