2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 218624
• 分子式: C24H24N2O5
• 平均质量: 420.45776
• 单一同位素质量: 420.16852188
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NCCc1c3c([nH]c1)cc(cc3)OC)cc2)C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C24H24N2O5/c1-14-15(2)24(28)31-22-11-18(5-6-19(14)22)30-13-23(27)25-9-8-16-12-26-21-10-17(29-3)4-7-20(16)21/h4-7,10-12,26H,8-9,13H2,1-3H3,(H,25,27)
• InChIKey: JTQHDGZZZQPVNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164274534
• PubChem CID: 16408577

理论计算性质

• Acid pKa: 14.735714
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1695752
• LogD (pH = 7.4): 3.1695752
• Log P: 3.1695752
• 摩尔折射率: 116.3717 cm^3
• 极化性: 45.93857 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