2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 214624
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H22N2O4/c1-13-9-19(26)22-14(2)17(23(28)29-20(22)10-13)11-21(27)24-8-7-15-12-25-18-6-4-3-5-16(15)18/h3-6,9-10,12,25-26H,7-8,11H2,1-2H3,(H,24,27)
• InChIKey: SLVDYOYFCSLQLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164270534
• PubChem CID: 6236253

理论计算性质

• Acid pKa: 7.661308
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.3381515
• LogD (pH = 7.4): 3.152905
• Log P: 3.3411174
• 摩尔折射率: 110.6492 cm^3
• 极化性: 43.27827 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 5
• 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