4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)hexanoate

• ChemBase编号: 195489
• 分子式: C25H29NO6S
• 平均质量: 471.56586
• 单一同位素质量: 471.17155865
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2c(c(cc(=O)o2)CC)cc1)C)CCCC)c1ccc(cc1)C
• Canonical SMILES: CCCC[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2CC)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H29NO6S/c1-5-7-8-21(26-33(29,30)19-11-9-16(3)10-12-19)25(28)31-22-14-13-20-18(6-2)15-23(27)32-24(20)17(22)4/h9-15,21,26H,5-8H2,1-4H3/t21-/m1/s1
• InChIKey: KHTLOKFHBBVEPZ-OAQYLSRUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251399
• PubChem CID: 3776453

理论计算性质

• Acid pKa: 10.3615465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.646127
• LogD (pH = 7.4): 5.6457124
• Log P: 5.6461325
• 摩尔折射率: 126.4198 cm^3
• 极化性: 49.58895 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

• 分类: Derivatives & analogs of Natural Compounds