2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(4-methyl-1H-indol-1-yl)ethyl]acetamide

• ChemBase编号: 225817
• 分子式: C25H26N2O5
• 平均质量: 434.48434
• 单一同位素质量: 434.18417194
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCCn1c2c(cc1)c(ccc2)C
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCCn1ccc2c1cccc2C
• InChI: InChI=1S/C25H26N2O5/c1-15-6-5-7-20-17(15)10-12-27(20)13-11-26-22(28)14-19-16(2)18-8-9-21(30-3)24(31-4)23(18)32-25(19)29/h5-10,12H,11,13-14H2,1-4H3,(H,26,28)
• InChIKey: LKAVFNNHCUBXCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(4-methyl-1H-indol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(4-methylindol-1-yl)ethyl]acetamide

登记号

• PubChem SID: 164281727
• PubChem CID: 71753586

理论计算性质

• Acid pKa: 14.718744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3416028
• LogD (pH = 7.4): 3.3416028
• Log P: 3.3416028
• 摩尔折射率: 121.2128 cm^3
• 极化性: 47.70855 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7
• 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