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

• ChemBase编号: 218834
• 分子式: C23H22N2O5
• 平均质量: 406.43118
• 单一同位素质量: 406.15287181
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCCc1c2c([nH]c1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C23H22N2O5/c1-14-9-23(27)30-21-11-17(4-5-18(14)21)29-13-22(26)24-8-7-15-12-25-20-10-16(28-2)3-6-19(15)20/h3-6,9-12,25H,7-8,13H2,1-2H3,(H,24,26)
• InChIKey: UAJMHRQMGNXTCM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274744
• PubChem CID: 16408780

理论计算性质

• Acid pKa: 14.794082
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7740247
• LogD (pH = 7.4): 2.7740247
• Log P: 2.7740247
• 摩尔折射率: 112.0146 cm^3
• 极化性: 44.097237 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