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

• ChemBase编号: 688237
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: C(=O)(c1ccc(cc1)CO)N(CCOc1c(cc(cc1)C)C)C
• Canonical SMILES: OCc1ccc(cc1)C(=O)N(CCOc1ccc(cc1C)C)C
• InChI: InChI=1S/C19H23NO3/c1-14-4-9-18(15(2)12-14)23-11-10-20(3)19(22)17-7-5-16(13-21)6-8-17/h4-9,12,21H,10-11,13H2,1-3H3
• InChIKey: CFAGBQJZGHFOBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.891631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1747808
• LogD (pH = 7.4): 3.1747808
• Log P: 3.1747808
• 摩尔折射率: 92.3803 cm^3
• 极化性: 34.938034 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.9
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6