4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)butanoate

• ChemBase编号: 196730
• 分子式: C23H25NO6S
• 平均质量: 443.5127
• 单一同位素质量: 443.14025853
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2c(c(cc(=O)o2)CC)cc1)C)CC)c1ccc(cc1)C
• Canonical SMILES: CC[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2CC)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H25NO6S/c1-5-16-13-21(25)30-22-15(4)20(12-11-18(16)22)29-23(26)19(6-2)24-31(27,28)17-9-7-14(3)8-10-17/h7-13,19,24H,5-6H2,1-4H3/t19-/m1/s1
• InChIKey: NGPYAHHYZIPJHJ-LJQANCHMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252640
• PubChem CID: 4308111

理论计算性质

• Acid pKa: 10.36158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7569895
• LogD (pH = 7.4): 4.7565746
• Log P: 4.7569947
• 摩尔折射率: 117.2178 cm^3
• 极化性: 45.915962 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds