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

• ChemBase编号: 206888
• 分子式: C23H20ClNO4
• 平均质量: 409.8622
• 单一同位素质量: 409.10808581
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2c(c(c(c(=O)o2)C)C)cc1Cl
• Canonical SMILES: Clc1cc2c(cc1OCC(=O)c1c(C)n(c3c1cccc3)C)oc(=O)c(c2C)C
• InChI: InChI=1S/C23H20ClNO4/c1-12-13(2)23(27)29-20-10-21(17(24)9-16(12)20)28-11-19(26)22-14(3)25(4)18-8-6-5-7-15(18)22/h5-10H,11H2,1-4H3
• InChIKey: GBPXYPADROANGT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262798
• PubChem CID: 1777489

理论计算性质

• Acid pKa: 16.387882
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6789
• LogD (pH = 7.4): 4.6789
• Log P: 4.6789
• 摩尔折射率: 112.4903 cm^3
• 极化性: 43.99645 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 4
• 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