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

• ChemBase编号: 212489
• 分子式: C21H18N2O4
• 平均质量: 362.37862
• 单一同位素质量: 362.12665707
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H18N2O4/c24-20(22-10-9-15-12-23-18-4-2-1-3-17(15)18)13-26-16-7-5-14-6-8-21(25)27-19(14)11-16/h1-8,11-12,23H,9-10,13H2,(H,22,24)
• InChIKey: VIXLRURFTBKMPY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268399
• PubChem CID: 4965047

理论计算性质

• Acid pKa: 14.878087
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6323013
• LogD (pH = 7.4): 2.6323013
• Log P: 2.6323013
• 摩尔折射率: 101.2694 cm^3
• 极化性: 39.74104 Å^3
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 6
• 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