methyl (2R)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}acetamido)-3-phenylpropanoate

• ChemBase编号: 180752
• 分子式: C29H25NO9
• 平均质量: 531.5101
• 单一同位素质量: 531.15293139
• SMILES: c1(=O)c2c(occ1c1cc3c(OCCO3)cc1)cc(cc2O)OCC(=O)N[C@@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H25NO9/c1-35-29(34)21(11-17-5-3-2-4-6-17)30-26(32)16-38-19-13-22(31)27-25(14-19)39-15-20(28(27)33)18-7-8-23-24(12-18)37-10-9-36-23/h2-8,12-15,21,31H,9-11,16H2,1H3,(H,30,32)/t21-/m1/s1
• InChIKey: VUAWWDOTSSJERT-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}acetamido)-3-phenylpropanoate
• IUPAC传统名: methyl (2R)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxy}acetamido)-3-phenylpropanoate

登记号

• PubChem SID: 164236662
• PubChem CID: 5541657

理论计算性质

• Acid pKa: 8.515629
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 3.7827337
• LogD (pH = 7.4): 3.751357
• Log P: 3.783149
• 摩尔折射率: 137.9118 cm^3
• 极化性: 53.541607 Å^3
• 极化表面积: 129.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds