N-(3-chloro-2-methylphenyl)-N'-[(1R)-2-hydroxy-1-phenylethyl]propanediamide

• ChemBase编号: 854747
• 分子式: C18H19ClN2O3
• 平均质量: 346.80806
• 单一同位素质量: 346.10842016
• SMILES: C(=O)(Nc1c(c(Cl)ccc1)C)CC(=O)N[C@H](c1ccccc1)CO
• Canonical SMILES: OC[C@@H](c1ccccc1)NC(=O)CC(=O)Nc1cccc(c1C)Cl
• InChI: InChI=1S/C18H19ClN2O3/c1-12-14(19)8-5-9-15(12)20-17(23)10-18(24)21-16(11-22)13-6-3-2-4-7-13/h2-9,16,22H,10-11H2,1H3,(H,20,23)(H,21,24)/t16-/m0/s1
• InChIKey: GTQSVDDWOMVXMP-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2-methylphenyl)-N'-[(1R)-2-hydroxy-1-phenylethyl]propanediamide
• IUPAC传统名: N-(3-chloro-2-methylphenyl)-N'-[(1R)-2-hydroxy-1-phenylethyl]propanediamide
• 别名: N-(3-chloro-2-methylphenyl)-N'-[(1R)-2-hydroxy-1-phenylethyl]malonamide

理论计算性质

JChem

• Acid pKa: 12.402467
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7315223
• LogD (pH = 7.4): 2.7315185
• Log P: 2.7315223
• 摩尔折射率: 94.4051 cm^3
• 极化性: 35.80021 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: 2.24
• LOG S: -3.65
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6