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

• ChemBase编号: 216960
• 分子式: C24H24N2O5
• 平均质量: 420.45776
• 单一同位素质量: 420.16852188
• SMILES: c12c(c(cc(=O)o1)C)ccc(c2C)OCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)COc1ccc3c(c1C)oc(=O)cc3C)c[nH]2
• InChI: InChI=1S/C24H24N2O5/c1-14-10-23(28)31-24-15(2)21(7-5-18(14)24)30-13-22(27)25-9-8-16-12-26-20-6-4-17(29-3)11-19(16)20/h4-7,10-12,26H,8-9,13H2,1-3H3,(H,25,27)
• InChIKey: JAHZLAGKWOQTBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[(4,8-dimethyl-2-oxochromen-7-yl)oxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164272870
• PubChem CID: 8016455

理论计算性质

• Acid pKa: 14.88547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2874463
• LogD (pH = 7.4): 3.2874463
• Log P: 3.2874463
• 摩尔折射率: 117.0558 cm^3
• 极化性: 45.8641 Å^3
• 极化表面积: 89.65 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