2-{[3-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide

• ChemBase编号: 219118
• 分子式: C27H25NO7
• 平均质量: 475.4899
• 单一同位素质量: 475.16310215
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N[C@@H](c1ccccc1)CO)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)COc1ccc2c(c1)occ(c2=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C27H25NO7/c1-32-23-11-8-18(12-25(23)33-2)21-15-35-24-13-19(9-10-20(24)27(21)31)34-16-26(30)28-22(14-29)17-6-4-3-5-7-17/h3-13,15,22,29H,14,16H2,1-2H3,(H,28,30)/t22-/m1/s1
• InChIKey: RKYLIRDAIOGYGW-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide
• IUPAC传统名: 2-{[3-(3,4-dimethoxyphenyl)-4-oxochromen-7-yl]oxy}-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide

登记号

• PubChem SID: 164275028
• PubChem CID: 16409035

理论计算性质

• Acid pKa: 12.189434
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.8534095
• LogD (pH = 7.4): 2.8534033
• Log P: 2.8534095
• 摩尔折射率: 128.5084 cm^3
• 极化性: 49.78092 Å^3
• 极化表面积: 103.32 Å^2
• 可自由旋转的化学键: 9
• 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