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

• ChemBase编号: 225051
• 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)c(Cl)ccc2
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCCn1ccc2c1cccc2Cl
• InChI: InChI=1S/C24H23ClN2O5/c1-14-15-7-8-20(30-2)23(31-3)22(15)32-24(29)17(14)13-21(28)26-10-12-27-11-9-16-18(25)5-4-6-19(16)27/h4-9,11H,10,12-13H2,1-3H3,(H,26,28)
• InChIKey: BIOVUDKXQMHMRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-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-(4-chloroindol-1-yl)ethyl]-2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164280961
• PubChem CID: 52905648

理论计算性质

• Acid pKa: 14.3867235
• 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: 47.829094 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