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

• ChemBase编号: 197077
• 分子式: C24H23NO4
• 平均质量: 389.44372
• 单一同位素质量: 389.16270822
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2oc(=O)c(c(c2cc1)C)CC
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1c2ccccc2n(c1C)C
• InChI: InChI=1S/C24H23NO4/c1-5-17-14(2)18-11-10-16(12-22(18)29-24(17)27)28-13-21(26)23-15(3)25(4)20-9-7-6-8-19(20)23/h6-12H,5,13H2,1-4H3
• InChIKey: YPMPHMBJOIAPTG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252987
• PubChem CID: 1750316

理论计算性质

• Acid pKa: 16.437748
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.519424
• LogD (pH = 7.4): 4.519424
• Log P: 4.519424
• 摩尔折射率: 112.2865 cm^3
• 极化性: 43.967846 Å^3
• 极化表面积: 57.53 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