8-methyl-2-oxo-4-propyl-2H-chromen-7-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase编号: 197507
• 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)CCC)cc1)C)[C@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@H]([C@H](CC)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C26H31NO6S/c1-6-8-19-15-23(28)33-25-18(5)22(14-13-21(19)25)32-26(29)24(17(4)7-2)27-34(30,31)20-11-9-16(3)10-12-20/h9-15,17,24,27H,6-8H2,1-5H3/t17-,24-/m0/s1
• InChIKey: ZJAGEPQKOBQGSW-XDHUDOTRSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-oxo-4-propyl-2H-chromen-7-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate
• IUPAC传统名: 8-methyl-2-oxo-4-propylchromen-7-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate

登记号

• PubChem SID: 164253417
• PubChem CID: 1751225

理论计算性质

• Acid pKa: 10.360676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.0111
• LogD (pH = 7.4): 6.010684
• Log P: 6.011105
• 摩尔折射率: 130.8914 cm^3
• 极化性: 51.42641 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds