N-[2-(5-methoxy-1H-indol-1-yl)ethyl]-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 225703
• 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)NCCn1c2c(cc1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)ccn2CCNC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C23H22N2O5/c1-15-11-23(27)30-21-13-18(3-5-19(15)21)29-14-22(26)24-8-10-25-9-7-16-12-17(28-2)4-6-20(16)25/h3-7,9,11-13H,8,10,14H2,1-2H3,(H,24,26)
• InChIKey: HXBRXLHLXCXDEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-1-yl)ethyl]-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[2-(5-methoxyindol-1-yl)ethyl]-2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164281613
• PubChem CID: 71753480

理论计算性质

• Acid pKa: 14.7775955
• 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: 44.098534 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