7-{3-[(furan-2-ylmethyl)({2-hydroxy-3-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propyl})amino]-2-hydroxypropoxy}-8-methyl-4-phenyl-2H-chromen-2-one

• ChemBase编号: 221436
• 分子式: C43H39NO9
• 平均质量: 713.77106
• 单一同位素质量: 713.26248183
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC(CN(Cc1occc1)CC(COc1c(c2c(c(cc(=O)o2)c2ccccc2)cc1)C)O)O
• Canonical SMILES: OC(CN(Cc1ccco1)CC(COc1ccc2c(c1C)oc(=O)cc2c1ccccc1)O)COc1ccc2c(c1C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C43H39NO9/c1-27-38(17-15-34-36(20-40(47)52-42(27)34)29-10-5-3-6-11-29)50-25-31(45)22-44(24-33-14-9-19-49-33)23-32(46)26-51-39-18-16-35-37(30-12-7-4-8-13-30)21-41(48)53-43(35)28(39)2/h3-21,31-32,45-46H,22-26H2,1-2H3
• InChIKey: SJIBRIFFYJSNFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{3-[(furan-2-ylmethyl)({2-hydroxy-3-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propyl})amino]-2-hydroxypropoxy}-8-methyl-4-phenyl-2H-chromen-2-one
• IUPAC传统名: 7-{3-[(furan-2-ylmethyl)({2-hydroxy-3-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]propyl})amino]-2-hydroxypropoxy}-8-methyl-4-phenylchromen-2-one

登记号

• PubChem SID: 164277346
• PubChem CID: 42648809

理论计算性质

• Acid pKa: 13.777059
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.367958
• LogD (pH = 7.4): 6.0629826
• Log P: 6.515786
• 摩尔折射率: 218.19 cm^3
• 极化性: 76.83185 Å^3
• 极化表面积: 127.9 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds