2-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-(3-hydroxypropyl)acetamide

• ChemBase编号: 214376
• 分子式: C24H23NO5
• 平均质量: 405.44312
• 单一同位素质量: 405.15762284
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCO)C)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: OCCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1
• InChI: InChI=1S/C24H23NO5/c1-14-17-11-19-20(16-7-4-3-5-8-16)13-29-22(19)15(2)23(17)30-24(28)18(14)12-21(27)25-9-6-10-26/h3-5,7-8,11,13,26H,6,9-10,12H2,1-2H3,(H,25,27)
• InChIKey: QFMQOZXDDWJHSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-(3-hydroxypropyl)acetamide
• IUPAC传统名: 2-{5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}-N-(3-hydroxypropyl)acetamide

登记号

• PubChem SID: 164270286
• PubChem CID: 4869908

理论计算性质

• Acid pKa: 14.724543
• 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: 45.674297 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