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

• ChemBase编号: 225205
• 分子式: C23H22N2O5
• 平均质量: 406.43118
• 单一同位素质量: 406.15287181
• SMILES: c12ccn(c1cccc2OC)CCNC(=O)COc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: COc1cccc2c1ccn2CCNC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C23H22N2O5/c1-15-12-23(27)30-21-13-16(6-7-17(15)21)29-14-22(26)24-9-11-25-10-8-18-19(25)4-3-5-20(18)28-2/h3-8,10,12-13H,9,11,14H2,1-2H3,(H,24,26)
• InChIKey: AFGXSGIWOZBEOP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281115
• PubChem CID: 56723756

理论计算性质

• Acid pKa: 14.80086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7862873
• LogD (pH = 7.4): 2.7862873
• Log P: 2.7862873
• 摩尔折射率: 111.6327 cm^3
• 极化性: 44.102398 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