N-(2,4-dimethylphenyl)-N'-[(2S)-1-hydroxy-3-phenylpropan-2-yl]propanediamide

• ChemBase编号: 403218
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(CC(=O)N[C@@H](Cc1ccccc1)CO)Nc1c(cc(cc1)C)C
• Canonical SMILES: OC[C@H](Cc1ccccc1)NC(=O)CC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C20H24N2O3/c1-14-8-9-18(15(2)10-14)22-20(25)12-19(24)21-17(13-23)11-16-6-4-3-5-7-16/h3-10,17,23H,11-13H2,1-2H3,(H,21,24)(H,22,25)/t17-/m0/s1
• InChIKey: KGVGIZKVXHQLHE-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-N'-[(2S)-1-hydroxy-3-phenylpropan-2-yl]propanediamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-N'-[(2S)-1-hydroxy-3-phenylpropan-2-yl]propanediamide
• 别名: N-[(1S)-1-benzyl-2-hydroxyethyl]-N'-(2,4-dimethylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.210784
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.9295602
• LogD (pH = 7.4): 2.9295595
• Log P: 2.9295602
• 摩尔折射率: 99.3965 cm^3
• 极化性: 37.52373 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.11
• LOG S: -3.48
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7