N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methyl-2-[(4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 219730
• 分子式: C26H23NO6
• 平均质量: 445.46392
• 单一同位素质量: 445.15253746
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N(CC(c1ccc(cc1)O)O)C)cc2)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)C(CN(C(=O)COc1ccc2c(c1)occ(c2=O)c1ccccc1)C)O
• InChI: InChI=1S/C26H23NO6/c1-27(14-23(29)18-7-9-19(28)10-8-18)25(30)16-32-20-11-12-21-24(13-20)33-15-22(26(21)31)17-5-3-2-4-6-17/h2-13,15,23,28-29H,14,16H2,1H3
• InChIKey: NNTGFFPEVLAJSN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275640
• PubChem CID: 16409622

理论计算性质

• Acid pKa: 9.471597
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0888166
• LogD (pH = 7.4): 3.0852168
• Log P: 3.0888627
• 摩尔折射率: 122.4596 cm^3
• 极化性: 47.17812 Å^3
• 极化表面积: 96.3 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