N-(2-hydroxy-2-phenylethyl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 212615
• 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)NCC(c1ccccc1)O)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCC(c1ccccc1)O
• InChI: InChI=1S/C24H23NO5/c1-13-12-29-22-15(3)23-18(9-17(13)22)14(2)19(24(28)30-23)10-21(27)25-11-20(26)16-7-5-4-6-8-16/h4-9,12,20,26H,10-11H2,1-3H3,(H,25,27)
• InChIKey: VSNVWDSPTVZMLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164268525
• PubChem CID: 4965377

理论计算性质

• Acid pKa: 14.004315
• 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: 44.22565 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