7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase编号: 197059
• 分子式: C26H29NO6S
• 平均质量: 483.57656
• 单一同位素质量: 483.17155865
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c2c3c(c(=O)oc2cc(c1)C)CCC3)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(C[C@@H](C(=O)Oc1cc(C)cc2c1c1CCCc1c(=O)o2)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C26H29NO6S/c1-15(2)12-21(27-34(30,31)18-10-8-16(3)9-11-18)26(29)33-23-14-17(4)13-22-24(23)19-6-5-7-20(19)25(28)32-22/h8-11,13-15,21,27H,5-7,12H2,1-4H3/t21-/m0/s1
• InChIKey: GMVMXTWUBVXJKN-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate
• IUPAC传统名: 7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate

登记号

• PubChem SID: 164252969
• PubChem CID: 1750259

理论计算性质

• Acid pKa: 10.361514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.420402
• LogD (pH = 7.4): 5.419987
• Log P: 5.4204073
• 摩尔折射率: 128.9223 cm^3
• 极化性: 50.703842 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