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

• ChemBase编号: 196219
• 分子式: C30H26N2O6S
• 平均质量: 542.60224
• 单一同位素质量: 542.15115756
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2oc(=O)c3c(c2cc1)CCC3)Cc1c[nH]c2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: O=C([C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1c[nH]c2c1cccc2)Oc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C30H26N2O6S/c1-18-9-12-21(13-10-18)39(35,36)32-27(15-19-17-31-26-8-3-2-5-22(19)26)30(34)37-20-11-14-24-23-6-4-7-25(23)29(33)38-28(24)16-20/h2-3,5,8-14,16-17,27,31-32H,4,6-7,15H2,1H3/t27-/m0/s1
• InChIKey: CLNINCKNQNEOTI-MHZLTWQESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252129
• PubChem CID: 1800339

理论计算性质

• Acid pKa: 10.360462
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.407959
• LogD (pH = 7.4): 5.4075427
• Log P: 5.407964
• 摩尔折射率: 145.913 cm^3
• 极化性: 58.183598 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