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

• ChemBase编号: 195411
• 分子式: C26H31NO6S
• 平均质量: 485.59244
• 单一同位素质量: 485.18720872
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c2c(cc(=O)oc2cc(c1)C)CCCC)CCC)c1ccc(cc1)C
• Canonical SMILES: CCC[C@H](C(=O)Oc1cc(C)cc2c1c(CCCC)cc(=O)o2)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C26H31NO6S/c1-5-7-9-19-16-24(28)32-22-14-18(4)15-23(25(19)22)33-26(29)21(8-6-2)27-34(30,31)20-12-10-17(3)11-13-20/h10-16,21,27H,5-9H2,1-4H3/t21-/m1/s1
• InChIKey: AXBCTVNYQPLKJM-OAQYLSRUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251321
• PubChem CID: 5184963

理论计算性质

• Acid pKa: 10.361547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.090696
• LogD (pH = 7.4): 6.090281
• Log P: 6.090701
• 摩尔折射率: 131.0208 cm^3
• 极化性: 51.42648 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 10
• 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