6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase编号: 196192
• 分子式: C24H26ClNO6S
• 平均质量: 491.98434
• 单一同位素质量: 491.11693624
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2c(c(cc(=O)o2)CC)cc1Cl)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)CC(C)C
• InChI: InChI=1S/C24H26ClNO6S/c1-5-16-11-23(27)31-21-13-22(19(25)12-18(16)21)32-24(28)20(10-14(2)3)26-33(29,30)17-8-6-15(4)7-9-17/h6-9,11-14,20,26H,5,10H2,1-4H3/t20-/m0/s1
• InChIKey: KAGXEARZDOGGRF-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate
• IUPAC传统名: 6-chloro-4-ethyl-2-oxochromen-7-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate

登记号

• PubChem SID: 164252102
• PubChem CID: 1800291

理论计算性质

• Acid pKa: 10.361514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.5792007
• LogD (pH = 7.4): 5.578786
• Log P: 5.579206
• 摩尔折射率: 126.131 cm^3
• 极化性: 49.7472 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 8
• 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