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

• ChemBase编号: 195909
• 分子式: C28H24N2O6S
• 平均质量: 516.56496
• 单一同位素质量: 516.1355075
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2oc(=O)cc(c2cc1)C)Cc1c[nH]c2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H24N2O6S/c1-17-7-10-21(11-8-17)37(33,34)30-25(14-19-16-29-24-6-4-3-5-23(19)24)28(32)35-20-9-12-22-18(2)13-27(31)36-26(22)15-20/h3-13,15-16,25,29-30H,14H2,1-2H3/t25-/m0/s1
• InChIKey: ZHXDQOKAIDNGOT-VWLOTQADSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251819
• PubChem CID: 1799620

理论计算性质

• Acid pKa: 10.360462
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.0315657
• LogD (pH = 7.4): 5.03115
• Log P: 5.031571
• 摩尔折射率: 138.7571 cm^3
• 极化性: 55.22971 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