N-[2-(2,5-dimethylphenoxy)ethyl]-2-(2-hydroxyphenoxy)-N-methylacetamide

• ChemBase编号: 563822
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: C(=O)(N(CCOc1c(ccc(c1)C)C)C)COc1c(O)cccc1
• Canonical SMILES: Cc1ccc(c(c1)OCCN(C(=O)COc1ccccc1O)C)C
• InChI: InChI=1S/C19H23NO4/c1-14-8-9-15(2)18(12-14)23-11-10-20(3)19(22)13-24-17-7-5-4-6-16(17)21/h4-9,12,21H,10-11,13H2,1-3H3
• InChIKey: AYPMCQUDRRPSQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,5-dimethylphenoxy)ethyl]-2-(2-hydroxyphenoxy)-N-methylacetamide
• IUPAC传统名: N-[2-(2,5-dimethylphenoxy)ethyl]-2-(2-hydroxyphenoxy)-N-methylacetamide
• 别名: N-[2-(2,5-dimethylphenoxy)ethyl]-2-(2-hydroxyphenoxy)-N-methylacetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.91
• 极化表面积: 59.0 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.925739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3012784
• LogD (pH = 7.4): 3.3000104
• Log P: 3.3012943
• 摩尔折射率: 92.8369 cm^3
• 极化性: 35.827995 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7