3-(3,5-dimethylphenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide

• ChemBase编号: 432834
• 分子式: C19H23NO2
• 平均质量: 297.39142
• 单一同位素质量: 297.17287898
• SMILES: N(C(=O)CCc1cc(cc(c1)C)C)[C@H](c1ccccc1)CO
• Canonical SMILES: OC[C@@H](c1ccccc1)NC(=O)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H23NO2/c1-14-10-15(2)12-16(11-14)8-9-19(22)20-18(13-21)17-6-4-3-5-7-17/h3-7,10-12,18,21H,8-9,13H2,1-2H3,(H,20,22)/t18-/m0/s1
• InChIKey: ANSSBFVYCQLBDF-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethylphenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide
• IUPAC传统名: 3-(3,5-dimethylphenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide
• 别名: 3-(3,5-dimethylphenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.842087
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5932772
• LogD (pH = 7.4): 3.593277
• Log P: 3.5932772
• 摩尔折射率: 89.343 cm^3
• 极化性: 34.4959 Å^3
• 极化表面积: 49.33 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: 2
• Log P: 3.38
• LOG S: -4.25
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6