N-[2-(4-hydroxyphenyl)ethyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 217622
• 分子式: C24H23NO5
• 平均质量: 405.44312
• 单一同位素质量: 405.15762284
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NCCc1ccc(cc1)O)C)c(co3)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)NCCc1ccc(cc1)O
• InChI: InChI=1S/C24H23NO5/c1-13-10-19-22(23-21(13)14(2)12-29-23)15(3)18(24(28)30-19)11-20(27)25-9-8-16-4-6-17(26)7-5-16/h4-7,10,12,26H,8-9,11H2,1-3H3,(H,25,27)
• InChIKey: UYGWANWGEBGILR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)ethyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)ethyl]-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164273532
• PubChem CID: 16407620

理论计算性质

• Acid pKa: 9.504584
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9148574
• LogD (pH = 7.4): 3.9115198
• Log P: 3.9149003
• 摩尔折射率: 113.445 cm^3
• 极化性: 44.21445 Å^3
• 极化表面积: 88.77 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