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

• ChemBase编号: 214612
• 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)Nc1ccc(cc1)CCO)C)C)C
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• 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)25-17-6-4-16(5-7-17)8-9-26/h4-7,10,12,26H,8-9,11H2,1-3H3,(H,25,27)
• InChIKey: LTEUOPRUAWQNMH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270522
• PubChem CID: 4967931

理论计算性质

• Acid pKa: 10.8579
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7442093
• LogD (pH = 7.4): 3.74406
• Log P: 3.7442112
• 摩尔折射率: 115.2258 cm^3
• 极化性: 44.139668 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