N-[2-(6-chloro-1H-indol-1-yl)ethyl]-2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 225430
• 分子式: C24H23ClN2O5
• 平均质量: 454.90282
• 单一同位素质量: 454.12954953
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCCn1c2c(cc1)ccc(c2)Cl
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCCn1ccc2c1cc(Cl)cc2
• InChI: InChI=1S/C24H23ClN2O5/c1-14-17-6-7-20(30-2)23(31-3)22(17)32-24(29)18(14)13-21(28)26-9-11-27-10-8-15-4-5-16(25)12-19(15)27/h4-8,10,12H,9,11,13H2,1-3H3,(H,26,28)
• InChIKey: WOMRMGCXUFDXIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-chloro-1H-indol-1-yl)ethyl]-2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-[2-(6-chloroindol-1-yl)ethyl]-2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164281340
• PubChem CID: 56763631

理论计算性质

• Acid pKa: 14.377878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4322262
• LogD (pH = 7.4): 3.4322262
• Log P: 3.4322262
• 摩尔折射率: 120.9764 cm^3
• 极化性: 47.82026 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