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

• ChemBase编号: 195537
• 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)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)CC(C)C
• InChI: InChI=1S/C26H31NO6S/c1-6-7-19-15-24(28)33-25-18(5)23(13-12-21(19)25)32-26(29)22(14-16(2)3)27-34(30,31)20-10-8-17(4)9-11-20/h8-13,15-16,22,27H,6-7,14H2,1-5H3/t22-/m0/s1
• InChIKey: SSRVCFLTVRJHID-QFIPXVFZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251447
• PubChem CID: 1749158

理论计算性质

• Acid pKa: 10.361514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.933146
• LogD (pH = 7.4): 5.932731
• Log P: 5.9331512
• 摩尔折射率: 130.9684 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: 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