6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase编号: 197876
• 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)[C@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1Cl)CC)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C24H26ClNO6S/c1-5-15(4)23(26-33(29,30)17-9-7-14(3)8-10-17)24(28)32-21-13-20-18(12-19(21)25)16(6-2)11-22(27)31-20/h7-13,15,23,26H,5-6H2,1-4H3/t15-,23-/m0/s1
• InChIKey: IXHZMFPKSHVAIO-WNSKOXEYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate
• IUPAC传统名: 6-chloro-4-ethyl-2-oxochromen-7-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate

登记号

• PubChem SID: 164253786
• PubChem CID: 1801814

理论计算性质

• Acid pKa: 10.360676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.6571546
• LogD (pH = 7.4): 5.6567388
• Log P: 5.65716
• 摩尔折射率: 126.054 cm^3
• 极化性: 49.747196 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