4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-2-phenylacetate

• ChemBase编号: 196489
• 分子式: C32H27NO7S
• 平均质量: 569.62428
• 单一同位素质量: 569.15082321
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2c(c(cc(=O)o2)c2ccc(cc2)OC)cc1)C)c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(=O)[C@@H](c1ccccc1)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C32H27NO7S/c1-20-9-15-25(16-10-20)41(36,37)33-30(23-7-5-4-6-8-23)32(35)39-28-18-17-26-27(19-29(34)40-31(26)21(28)2)22-11-13-24(38-3)14-12-22/h4-19,30,33H,1-3H3/t30-/m1/s1
• InChIKey: ABIOTOUATCNNIM-SSEXGKCCSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-2-phenylacetate
• IUPAC传统名: 4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl 2-(4-methylbenzenesulfonamido)-2-phenylacetate

登记号

• PubChem SID: 164252399
• PubChem CID: 3754605

理论计算性质

• Acid pKa: 10.346569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 6.133696
• LogD (pH = 7.4): 6.133267
• Log P: 6.133702
• 摩尔折射率: 163.6907 cm^3
• 极化性: 60.218452 Å^3
• 极化表面积: 108.0 Å^2
• 可自由旋转的化学键: 8
• 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