methyl (2R)-2-{2-[(2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoate

• ChemBase编号: 182005
• 分子式: C24H25NO7S
• 平均质量: 471.5228
• 单一同位素质量: 471.13517315
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)N[C@@H](C(=O)OC)CCSC)cc2)Oc1ccccc1
• Canonical SMILES: CSCC[C@H](C(=O)OC)NC(=O)COc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C
• InChI: InChI=1S/C24H25NO7S/c1-15-23(32-16-7-5-4-6-8-16)22(27)18-10-9-17(13-20(18)31-15)30-14-21(26)25-19(11-12-33-3)24(28)29-2/h4-10,13,19H,11-12,14H2,1-3H3,(H,25,26)/t19-/m1/s1
• InChIKey: YUOBVQYONHEPTA-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-{2-[(2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl (2R)-2-{2-[(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoate

登记号

• PubChem SID: 164237915
• PubChem CID: 16395336

理论计算性质

• Acid pKa: 11.508511
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0096965
• LogD (pH = 7.4): 3.009667
• Log P: 3.009697
• 摩尔折射率: 125.0375 cm^3
• 极化性: 48.203457 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 11
• 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