(2S)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-hydroxy-3-phenylpropanamide

• ChemBase编号: 378034
• 分子式: C20H19NO4
• 平均质量: 337.36916
• 单一同位素质量: 337.13140809
• SMILES: c12c(c(cc(=O)o1)C)cc(NC(=O)[C@H](Cc1ccccc1)O)c(c2)C
• Canonical SMILES: O=C([C@H](Cc1ccccc1)O)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C20H19NO4/c1-12-9-19(23)25-18-8-13(2)16(11-15(12)18)21-20(24)17(22)10-14-6-4-3-5-7-14/h3-9,11,17,22H,10H2,1-2H3,(H,21,24)/t17-/m0/s1
• InChIKey: JORNNPLTTYOYHH-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-hydroxy-3-phenylpropanamide
• IUPAC传统名: (2S)-N-(4,7-dimethyl-2-oxochromen-6-yl)-2-hydroxy-3-phenylpropanamide
• 别名: (2S)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-hydroxy-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 12.747673
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2417285
• LogD (pH = 7.4): 3.2417266
• Log P: 3.2417285
• 摩尔折射率: 96.5499 cm^3
• 极化性: 36.23704 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.88
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4