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

• ChemBase编号: 205924
• 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(c(c(=O)o2)C)C)cc1Cl
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)COc1cc3oc(=O)c(c(c3cc1Cl)C)C)c(n2C)C
• InChI: InChI=1S/C24H22ClNO5/c1-12-13(2)24(28)31-21-10-22(18(25)9-16(12)21)30-11-20(27)23-14(3)26(4)19-7-6-15(29-5)8-17(19)23/h6-10H,11H2,1-5H3
• InChIKey: CTBJVQJQBOPKOT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261834
• PubChem CID: 1775369

理论计算性质

• Acid pKa: 16.549274
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.521229
• LogD (pH = 7.4): 4.521229
• Log P: 4.521229
• 摩尔折射率: 118.9535 cm^3
• 极化性: 46.518528 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 5
• 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