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

• ChemBase编号: 213262
• 分子式: C24H24N2O4
• 平均质量: 404.45836
• 单一同位素质量: 404.17360726
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCCc1c[nH]c2c1cccc2)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N2O4/c1-2-5-16-12-24(28)30-22-13-18(8-9-20(16)22)29-15-23(27)25-11-10-17-14-26-21-7-4-3-6-19(17)21/h3-4,6-9,12-14,26H,2,5,10-11,15H2,1H3,(H,25,27)
• InChIKey: KHBVWZQTILFFAS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269172
• PubChem CID: 4966910

理论计算性质

• Acid pKa: 14.854894
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8208334
• LogD (pH = 7.4): 3.8208334
• Log P: 3.8208334
• 摩尔折射率: 114.7534 cm^3
• 极化性: 45.269733 Å^3
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 8
• 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