N-(2-hydroxyethyl)-N-methyl-3-(2-methylphenyl)-3-phenylpropanamide

• ChemBase编号: 633762
• 分子式: C19H23NO2
• 平均质量: 297.39142
• 单一同位素质量: 297.17287898
• SMILES: C(=O)(CC(c1c(C)cccc1)c1ccccc1)N(CCO)C
• Canonical SMILES: OCCN(C(=O)CC(c1ccccc1C)c1ccccc1)C
• InChI: InChI=1S/C19H23NO2/c1-15-8-6-7-11-17(15)18(16-9-4-3-5-10-16)14-19(22)20(2)12-13-21/h3-11,18,21H,12-14H2,1-2H3
• InChIKey: BBYUNVQFFCETCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-methyl-3-(2-methylphenyl)-3-phenylpropanamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-methyl-3-(2-methylphenyl)-3-phenylpropanamide
• 别名: N-(2-hydroxyethyl)-N-methyl-3-(2-methylphenyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.57485
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9401147
• LogD (pH = 7.4): 2.9401147
• Log P: 2.9401147
• 摩尔折射率: 89.5593 cm^3
• 极化性: 34.575874 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.86
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6