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

• ChemBase编号: 225107
• 分子式: C24H24N2O5
• 平均质量: 420.45776
• 单一同位素质量: 420.16852188
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C24H24N2O5/c1-15-17-8-9-20(29-2)23(30-3)22(17)31-24(28)18(15)14-21(27)25-11-13-26-12-10-16-6-4-5-7-19(16)26/h4-10,12H,11,13-14H2,1-3H3,(H,25,27)
• InChIKey: PBOYEERBXONTNE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281017
• PubChem CID: 56723679

理论计算性质

• Acid pKa: 14.698196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8281815
• LogD (pH = 7.4): 2.8281815
• Log P: 2.8281815
• 摩尔折射率: 116.1716 cm^3
• 极化性: 45.94477 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