3,4-dimethyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-2-phenylacetate

• ChemBase编号: 197735
• 分子式: C26H23NO6S
• 平均质量: 477.52892
• 单一同位素质量: 477.12460846
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1)C)C)c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@H](c1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C26H23NO6S/c1-16-9-12-21(13-10-16)34(30,31)27-24(19-7-5-4-6-8-19)26(29)32-20-11-14-22-17(2)18(3)25(28)33-23(22)15-20/h4-15,24,27H,1-3H3/t24-/m1/s1
• InChIKey: XQYQYCYOSGGGHL-XMMPIXPASA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-2-phenylacetate
• IUPAC传统名: 3,4-dimethyl-2-oxochromen-7-yl 2-(4-methylbenzenesulfonamido)-2-phenylacetate

登记号

• PubChem SID: 164253645
• PubChem CID: 3800458

理论计算性质

• Acid pKa: 10.346569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.039693
• LogD (pH = 7.4): 5.0392632
• Log P: 5.039698
• 摩尔折射率: 127.2727 cm^3
• 极化性: 50.037575 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 6
• 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