7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-8-methyl-4-phenyl-2H-chromen-2-one

• ChemBase编号: 197911
• 分子式: C28H23NO4
• 平均质量: 437.48652
• 单一同位素质量: 437.16270822
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1c(c2c(c(cc(=O)o2)c2ccccc2)cc1)C
• Canonical SMILES: O=c1cc(c2ccccc2)c2c(o1)c(C)c(cc2)OCC(=O)c1c2ccccc2n(c1C)C
• InChI: InChI=1S/C28H23NO4/c1-17-25(32-16-24(30)27-18(2)29(3)23-12-8-7-11-21(23)27)14-13-20-22(15-26(31)33-28(17)20)19-9-5-4-6-10-19/h4-15H,16H2,1-3H3
• InChIKey: SUYRDFRWFXWCGY-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]-8-methyl-4-phenyl-2H-chromen-2-one
• IUPAC传统名: 7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-8-methyl-4-phenylchromen-2-one

登记号

• PubChem SID: 164253821
• PubChem CID: 1801902

理论计算性质

• Acid pKa: 16.439774
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.32653
• LogD (pH = 7.4): 5.32653
• Log P: 5.32653
• 摩尔折射率: 137.6403 cm^3
• 极化性: 49.81096 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds