2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(5-methoxy-1H-indol-1-yl)ethyl]acetamide

• ChemBase编号: 225740
• 分子式: C25H26N2O6
• 平均质量: 450.48374
• 单一同位素质量: 450.17908656
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCCn1c2c(cc1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)ccn2CCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC
• InChI: InChI=1S/C25H26N2O6/c1-15-18-6-8-21(31-3)24(32-4)23(18)33-25(29)19(15)14-22(28)26-10-12-27-11-9-16-13-17(30-2)5-7-20(16)27/h5-9,11,13H,10,12,14H2,1-4H3,(H,26,28)
• InChIKey: CXZTWEACGMCEFG-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-(5-methoxy-1H-indol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(5-methoxyindol-1-yl)ethyl]acetamide

登记号

• PubChem SID: 164281650
• PubChem CID: 71753514

理论计算性质

• Acid pKa: 14.657286
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6705103
• LogD (pH = 7.4): 2.6705103
• Log P: 2.6705103
• 摩尔折射率: 122.6348 cm^3
• 极化性: 48.46444 Å^3
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 8
• 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