N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide

• ChemBase编号: 218925
• 分子式: C26H23NO4
• 平均质量: 413.46512
• 单一同位素质量: 413.16270822
• SMILES: c12oc(c(c(=O)c2cccc1C(=O)N[C@@H](Cc1ccccc1)CO)C)c1ccccc1
• Canonical SMILES: OC[C@@H](NC(=O)c1cccc2c1oc(c1ccccc1)c(c2=O)C)Cc1ccccc1
• InChI: InChI=1S/C26H23NO4/c1-17-23(29)21-13-8-14-22(25(21)31-24(17)19-11-6-3-7-12-19)26(30)27-20(16-28)15-18-9-4-2-5-10-18/h2-14,20,28H,15-16H2,1H3,(H,27,30)/t20-/m0/s1
• InChIKey: UDRQGEBQEXMYQZ-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

登记号

• PubChem SID: 164274835
• PubChem CID: 16408865

理论计算性质

• Acid pKa: 13.562936
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8200512
• LogD (pH = 7.4): 3.820051
• Log P: 3.8200514
• 摩尔折射率: 120.6335 cm^3
• 极化性: 45.679577 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds