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

• ChemBase编号: 218435
• 分子式: C24H24N2O5
• 平均质量: 420.45776
• 单一同位素质量: 420.16852188
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NCCc1c2c([nH]c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C24H24N2O5/c1-14-18-6-4-17(30-3)11-22(18)31-24(28)20(14)12-23(27)25-9-8-15-13-26-21-10-16(29-2)5-7-19(15)21/h4-7,10-11,13,26H,8-9,12H2,1-3H3,(H,25,27)
• InChIKey: JDDJVQZKEKICFL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274345
• PubChem CID: 16408400

理论计算性质

• Acid pKa: 14.703649
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.815919
• LogD (pH = 7.4): 2.815919
• Log P: 2.815919
• 摩尔折射率: 116.5535 cm^3
• 极化性: 45.939022 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