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

• ChemBase编号: 216417
• 分子式: C24H24N2O5
• 平均质量: 420.45776
• 单一同位素质量: 420.16852188
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)C)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)COc1cc(C)cc3c1c(C)cc(=O)o3)c[nH]2
• InChI: InChI=1S/C24H24N2O5/c1-14-8-20(24-15(2)10-23(28)31-21(24)9-14)30-13-22(27)25-7-6-16-12-26-19-5-4-17(29-3)11-18(16)19/h4-5,8-12,26H,6-7,13H2,1-3H3,(H,25,27)
• InChIKey: PWUFQFQLHSFRCN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272327
• PubChem CID: 8016092

理论计算性质

• Acid pKa: 14.885802
• 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: 45.86416 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