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

• ChemBase编号: 196213
• 分子式: C24H27NO6S
• 平均质量: 457.53928
• 单一同位素质量: 457.15590859
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c2c(cc(=O)oc2cc(c1)C)CC)CCC)c1ccc(cc1)C
• Canonical SMILES: CCC[C@H](C(=O)Oc1cc(C)cc2c1c(CC)cc(=O)o2)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H27NO6S/c1-5-7-19(25-32(28,29)18-10-8-15(3)9-11-18)24(27)31-21-13-16(4)12-20-23(21)17(6-2)14-22(26)30-20/h8-14,19,25H,5-7H2,1-4H3/t19-/m1/s1
• InChIKey: SQUCESULCYBBJP-LJQANCHMSA-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)pentanoate
• IUPAC传统名: 4-ethyl-7-methyl-2-oxochromen-5-yl 2-(4-methylbenzenesulfonamido)pentanoate

登记号

• PubChem SID: 164252123
• PubChem CID: 3535269

理论计算性质

• Acid pKa: 10.361547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.201558
• LogD (pH = 7.4): 5.2011433
• Log P: 5.201564
• 摩尔折射率: 121.8188 cm^3
• 极化性: 47.752174 Å^3
• 极化表面积: 98.77 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