6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 3-(1H-indol-3-yl)-2-(4-methylbenzenesulfonamido)propanoate

• ChemBase编号: 197279
• 分子式: C31H28N2O6S
• 平均质量: 556.62882
• 单一同位素质量: 556.16680763
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c(c2oc(=O)c3c(c2cc1)CCC3)C)Cc1c[nH]c2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: O=C([C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1c[nH]c2c1cccc2)Oc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C31H28N2O6S/c1-18-10-12-21(13-11-18)40(36,37)33-27(16-20-17-32-26-9-4-3-6-22(20)26)31(35)38-28-15-14-24-23-7-5-8-25(23)30(34)39-29(24)19(28)2/h3-4,6,9-15,17,27,32-33H,5,7-8,16H2,1-2H3/t27-/m0/s1
• InChIKey: WTTOTDBCLJBONA-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 3-(1H-indol-3-yl)-2-(4-methylbenzenesulfonamido)propanoate
• IUPAC传统名: 6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 3-(1H-indol-3-yl)-2-(4-methylbenzenesulfonamido)propanoate

登记号

• PubChem SID: 164253189
• PubChem CID: 1750792

理论计算性质

• Acid pKa: 10.360461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.92138
• LogD (pH = 7.4): 5.9209642
• Log P: 5.9213853
• 摩尔折射率: 150.9542 cm^3
• 极化性: 59.94988 Å^3
• 极化表面积: 114.56 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