6-chloro-4-ethyl-7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-2H-chromen-2-one

• ChemBase编号: 207044
• 分子式: C24H22ClNO5
• 平均质量: 439.88818
• 单一同位素质量: 439.11865049
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1cc2c(c(cc(=O)o2)CC)cc1Cl
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OCC(=O)c1c(C)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C24H22ClNO5/c1-5-14-8-23(28)31-21-11-22(18(25)10-16(14)21)30-12-20(27)24-13(2)26(3)19-7-6-15(29-4)9-17(19)24/h6-11H,5,12H2,1-4H3
• InChIKey: CWZZIEMWTBAATH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-4-ethyl-7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-2H-chromen-2-one
• IUPAC传统名: 6-chloro-4-ethyl-7-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]chromen-2-one

登记号

• PubChem SID: 164262954
• PubChem CID: 1777858

理论计算性质

• Acid pKa: 16.549353
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5702467
• LogD (pH = 7.4): 4.5702467
• Log P: 4.5702467
• 摩尔折射率: 119.1974 cm^3
• 极化性: 46.518635 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds