8-methoxy-3-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-6H-benzo[c]chromen-6-one

• ChemBase编号: 197766
• 分子式: C27H23NO6
• 平均质量: 457.47462
• 单一同位素质量: 457.15253746
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1cc2oc(=O)c3c(c2cc1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OCC(=O)c1c(C)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C27H23NO6/c1-15-26(22-12-17(32-4)7-10-23(22)28(15)2)24(29)14-33-18-6-9-20-19-8-5-16(31-3)11-21(19)27(30)34-25(20)13-18/h5-13H,14H2,1-4H3
• InChIKey: LAYRIGKLGXTFOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-3-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-6H-benzo[c]chromen-6-one
• IUPAC传统名: 8-methoxy-3-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]benzo[c]chromen-6-one

登记号

• PubChem SID: 164253676
• PubChem CID: 1751848

理论计算性质

• Acid pKa: 16.597273
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2065353
• LogD (pH = 7.4): 4.2065353
• Log P: 4.2065353
• 摩尔折射率: 127.3633 cm^3
• 极化性: 50.88113 Å^3
• 极化表面积: 75.99 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