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

• ChemBase编号: 212357
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NCCc1c[nH]c3c1cccc3)cc2)C)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H22N2O4/c1-14-15(2)23(27)29-21-11-17(7-8-18(14)21)28-13-22(26)24-10-9-16-12-25-20-6-4-3-5-19(16)20/h3-8,11-12,25H,9-10,13H2,1-2H3,(H,24,26)
• InChIKey: AWYKMTJSWXLNQR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268267
• PubChem CID: 4964738

理论计算性质

• Acid pKa: 14.854249
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3272464
• LogD (pH = 7.4): 3.3272464
• Log P: 3.3272464
• 摩尔折射率: 109.9085 cm^3
• 极化性: 43.426098 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