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

• ChemBase编号: 214521
• 分子式: C24H23NO5
• 平均质量: 405.44312
• 单一同位素质量: 405.15762284
• SMILES: c1(c2c3c(c(co3)c3ccccc3)c(cc2oc(=O)c1CC(=O)NCCCO)C)C
• Canonical SMILES: OCCCNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)c1ccccc1
• InChI: InChI=1S/C24H23NO5/c1-14-11-19-22(23-21(14)18(13-29-23)16-7-4-3-5-8-16)15(2)17(24(28)30-19)12-20(27)25-9-6-10-26/h3-5,7-8,11,13,26H,6,9-10,12H2,1-2H3,(H,25,27)
• InChIKey: FFQBMJHPGXBWOF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270431
• PubChem CID: 4967757

理论计算性质

• Acid pKa: 14.658512
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.708993
• LogD (pH = 7.4): 2.708993
• Log P: 2.708993
• 摩尔折射率: 113.3492 cm^3
• 极化性: 45.675568 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6
• 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