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

• ChemBase编号: 214081
• 分子式: C24H23NO5
• 平均质量: 405.44312
• 单一同位素质量: 405.15762284
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)NCC(c1ccccc1)O)C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)NCC(c1ccccc1)O
• InChI: InChI=1S/C24H23NO5/c1-13-9-19-22(23-21(13)14(2)12-29-23)15(3)17(24(28)30-19)10-20(27)25-11-18(26)16-7-5-4-6-8-16/h4-9,12,18,26H,10-11H2,1-3H3,(H,25,27)
• InChIKey: TVDYYMBPWNVQOC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269991
• PubChem CID: 4869421

理论计算性质

• Acid pKa: 13.989881
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2994695
• LogD (pH = 7.4): 3.2994692
• Log P: 3.2994695
• 摩尔折射率: 112.6716 cm^3
• 极化性: 44.22623 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