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

• ChemBase编号: 218091
• 分子式: C27H22N2O5
• 平均质量: 454.47398
• 单一同位素质量: 454.15287181
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)NCCc1c[nH]c2c1cccc2)c1ccccc1
• Canonical SMILES: O=C(COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H22N2O5/c30-22-12-19(13-25-27(22)23(31)14-24(34-25)17-6-2-1-3-7-17)33-16-26(32)28-11-10-18-15-29-21-9-5-4-8-20(18)21/h1-9,12-15,29-30H,10-11,16H2,(H,28,32)
• InChIKey: GPSVDZLFXDBGSC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274001
• PubChem CID: 16408071

理论计算性质

• Acid pKa: 8.548722
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.162377
• LogD (pH = 7.4): 4.1332197
• Log P: 4.1627617
• 摩尔折射率: 128.6729 cm^3
• 极化性: 49.917892 Å^3
• 极化表面积: 100.65 Å^2
• 可自由旋转的化学键: 7
• 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