4-butyl-8-methyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase编号: 197054
• 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)Oc1c(c2c(c(cc(=O)o2)CCCC)cc1)C)CCC)c1ccc(cc1)C
• Canonical SMILES: CCC[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2CCCC)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C26H31NO6S/c1-5-7-9-19-16-24(28)33-25-18(4)23(15-14-21(19)25)32-26(29)22(8-6-2)27-34(30,31)20-12-10-17(3)11-13-20/h10-16,22,27H,5-9H2,1-4H3/t22-/m1/s1
• InChIKey: SXMOQQJPEBEHSH-JOCHJYFZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252964
• PubChem CID: 3541737

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: 51.426414 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