N-(3,5-dimethylphenyl)-N'-[(1S)-2-hydroxy-1-phenylethyl]propanediamide

• ChemBase编号: 598924
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(CC(=O)Nc1cc(cc(c1)C)C)N[C@@H](c1ccccc1)CO
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)CC(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H22N2O3/c1-13-8-14(2)10-16(9-13)20-18(23)11-19(24)21-17(12-22)15-6-4-3-5-7-15/h3-10,17,22H,11-12H2,1-2H3,(H,20,23)(H,21,24)/t17-/m1/s1
• InChIKey: GHMFCSOMJIJQCS-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-N'-[(1S)-2-hydroxy-1-phenylethyl]propanediamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-N'-[(1S)-2-hydroxy-1-phenylethyl]propanediamide
• 别名: N-(3,5-dimethylphenyl)-N'-[(1S)-2-hydroxy-1-phenylethyl]malonamide

理论计算性质

JChem

• Acid pKa: 12.924031
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.640899
• LogD (pH = 7.4): 2.6408978
• Log P: 2.640899
• 摩尔折射率: 94.6415 cm^3
• 极化性: 35.67964 Å^3
• 极化表面积: 78.43 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: 3
• Log P: 2.42
• LOG S: -3.65
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6