3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 3-(1H-indol-3-yl)-2-(4-methylbenzenesulfonamido)propanoate

• ChemBase编号: 197931
• 分子式: C30H28N2O6S
• 平均质量: 544.61812
• 单一同位素质量: 544.16680763
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1c2c(c(c(=O)oc2cc(c1)C)C)C)Cc1c[nH]c2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H28N2O6S/c1-17-9-11-22(12-10-17)39(35,36)32-25(15-21-16-31-24-8-6-5-7-23(21)24)30(34)38-27-14-18(2)13-26-28(27)19(3)20(4)29(33)37-26/h5-14,16,25,31-32H,15H2,1-4H3/t25-/m0/s1
• InChIKey: HLKZPFUYNTVCAF-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 3-(1H-indol-3-yl)-2-(4-methylbenzenesulfonamido)propanoate
• IUPAC传统名: 3,4,7-trimethyl-2-oxochromen-5-yl 3-(1H-indol-3-yl)-2-(4-methylbenzenesulfonamido)propanoate

登记号

• PubChem SID: 164253841
• PubChem CID: 1801956

理论计算性质

• Acid pKa: 10.360461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.9405375
• LogD (pH = 7.4): 5.9401217
• Log P: 5.9405427
• 摩尔折射率: 148.1554 cm^3
• 极化性: 58.836765 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