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

• ChemBase编号: 197112
• 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(c(c(=O)o2)C)C)cc1Cl)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(C[C@@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1Cl)C)C)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C24H26ClNO6S/c1-13(2)10-20(26-33(29,30)17-8-6-14(3)7-9-17)24(28)32-22-12-21-18(11-19(22)25)15(4)16(5)23(27)31-21/h6-9,11-13,20,26H,10H2,1-5H3/t20-/m0/s1
• InChIKey: KCIBVLCOIGWIGF-FQEVSTJZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253022
• PubChem CID: 1750407

理论计算性质

• Acid pKa: 10.361514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.5301824
• LogD (pH = 7.4): 5.5297675
• Log P: 5.5301876
• 摩尔折射率: 125.8871 cm^3
• 极化性: 49.747097 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 7
• 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