N-(2-hydroxy-2-phenylethyl)-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 212644
• 分子式: C24H23NO5
• 平均质量: 405.44312
• 单一同位素质量: 405.15762284
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NCC(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C24H23NO5/c1-13-15(3)29-21-11-22-18(9-17(13)21)14(2)19(24(28)30-22)10-23(27)25-12-20(26)16-7-5-4-6-8-16/h4-9,11,20,26H,10,12H2,1-3H3,(H,25,27)
• InChIKey: OJSPOAUOPLBBQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164268554
• PubChem CID: 4965466

理论计算性质

• Acid pKa: 13.99432
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9856093
• LogD (pH = 7.4): 2.9856093
• Log P: 2.9856093
• 摩尔折射率: 112.7801 cm^3
• 极化性: 44.222992 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