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

• ChemBase编号: 216970
• 分子式: C25H26N2O6
• 平均质量: 450.48374
• 单一同位素质量: 450.17908656
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cc1c(=O)oc3c(c1C)c(OC)cc(c3)OC)c[nH]2
• InChI: InChI=1S/C25H26N2O6/c1-14-18(25(29)33-22-11-17(31-3)10-21(32-4)24(14)22)12-23(28)26-8-7-15-13-27-20-6-5-16(30-2)9-19(15)20/h5-6,9-11,13,27H,7-8,12H2,1-4H3,(H,26,28)
• InChIKey: XGQJTLMFIYAZQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164272880
• PubChem CID: 16407122

理论计算性质

• Acid pKa: 14.626426
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6582475
• LogD (pH = 7.4): 2.6582475
• Log P: 2.6582475
• 摩尔折射率: 123.0167 cm^3
• 极化性: 48.461792 Å^3
• 极化表面积: 98.88 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