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

• ChemBase编号: 196933
• 分子式: C25H25NO4
• 平均质量: 403.4703
• 单一同位素质量: 403.17835829
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1c(c2oc(=O)c(c(c2cc1)C)CC)C
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)c1c2ccccc2n(c1C)C
• InChI: InChI=1S/C25H25NO4/c1-6-17-14(2)18-11-12-22(15(3)24(18)30-25(17)28)29-13-21(27)23-16(4)26(5)20-10-8-7-9-19(20)23/h7-12H,6,13H2,1-5H3
• InChIKey: CXAIAGOLMAWQEQ-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-4,8-dimethyl-2H-chromen-2-one
• IUPAC传统名: 7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-3-ethyl-4,8-dimethylchromen-2-one

登记号

• PubChem SID: 164252843
• PubChem CID: 1749944

理论计算性质

• Acid pKa: 16.441557
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.032845
• LogD (pH = 7.4): 5.032845
• Log P: 5.032845
• 摩尔折射率: 117.3277 cm^3
• 极化性: 45.735867 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