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

• ChemBase编号: 212394
• 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)OC(C(=O)NCCc1c[nH]c2c1cccc2)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(C(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C24H24N2O4/c1-3-16-12-23(27)30-22-13-18(8-9-20(16)22)29-15(2)24(28)25-11-10-17-14-26-21-7-5-4-6-19(17)21/h4-9,12-15,26H,3,10-11H2,1-2H3,(H,25,28)
• InChIKey: GVTNWEHTWSNBCM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268304
• PubChem CID: 4964832

理论计算性质

• Log P: 3.945029
• 摩尔折射率: 114.6463 cm^3
• 极化性: 45.26959 Å^3
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.855787
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.945029
• LogD (pH = 7.4): 3.945029

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds