4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 3-(1H-indol-3-yl)-2-(4-methylbenzenesulfonamido)propanoate

• ChemBase编号: 195876
• 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)Oc1c(c2c(c(cc(=O)o2)CC)cc1)C)Cc1c[nH]c2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H28N2O6S/c1-4-20-16-28(33)38-29-19(3)27(14-13-24(20)29)37-30(34)26(15-21-17-31-25-8-6-5-7-23(21)25)32-39(35,36)22-11-9-18(2)10-12-22/h5-14,16-17,26,31-32H,4,15H2,1-3H3/t26-/m0/s1
• InChIKey: QETHGVXTRYZVFG-SANMLTNESA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 3-(1H-indol-3-yl)-2-(4-methylbenzenesulfonamido)propanoate
• IUPAC传统名: 4-ethyl-8-methyl-2-oxochromen-7-yl 3-(1H-indol-3-yl)-2-(4-methylbenzenesulfonamido)propanoate

登记号

• PubChem SID: 164251786
• PubChem CID: 1799566

理论计算性质

• Acid pKa: 10.360461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.989556
• LogD (pH = 7.4): 5.9891396
• Log P: 5.989561
• 摩尔折射率: 148.3993 cm^3
• 极化性: 58.83682 Å^3
• 极化表面积: 114.56 Å^2
• 可自由旋转的化学键: 8
• 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