4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl 2-(4-methylbenzenesulfonamido)-2-phenylacetate

• ChemBase编号: 196302
• 分子式: C27H25NO6S
• 平均质量: 491.5555
• 单一同位素质量: 491.14025853
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c2c(cc(=O)oc2cc(c1)C)CC)c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: CCc1cc(=O)oc2c1c(OC(=O)[C@@H](c1ccccc1)NS(=O)(=O)c1ccc(cc1)C)cc(c2)C
• InChI: InChI=1S/C27H25NO6S/c1-4-19-16-24(29)33-22-14-18(3)15-23(25(19)22)34-27(30)26(20-8-6-5-7-9-20)28-35(31,32)21-12-10-17(2)11-13-21/h5-16,26,28H,4H2,1-3H3/t26-/m1/s1
• InChIKey: FDMGPPSOPDWTGY-AREMUKBSSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl 2-(4-methylbenzenesulfonamido)-2-phenylacetate
• IUPAC传统名: 4-ethyl-7-methyl-2-oxochromen-5-yl 2-(4-methylbenzenesulfonamido)-2-phenylacetate

登记号

• PubChem SID: 164252212
• PubChem CID: 3794320

理论计算性质

• Acid pKa: 10.346569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.6021323
• LogD (pH = 7.4): 5.6017027
• Log P: 5.6021376
• 摩尔折射率: 132.5578 cm^3
• 极化性: 51.802402 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 7
• 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