N-[2-(4-hydroxyphenyl)ethyl]-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 219621
• 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)NCCc1ccc(cc1)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCCc1ccc(cc1)O
• InChI: InChI=1S/C24H23NO5/c1-13-15(3)29-21-12-22-19(10-18(13)21)14(2)20(24(28)30-22)11-23(27)25-9-8-16-4-6-17(26)7-5-16/h4-7,10,12,26H,8-9,11H2,1-3H3,(H,25,27)
• InChIKey: YNAQJNDPUSEZQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)ethyl]-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)ethyl]-2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164275531
• PubChem CID: 16409516

理论计算性质

• Acid pKa: 9.504585
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6009974
• LogD (pH = 7.4): 3.5976598
• Log P: 3.6010401
• 摩尔折射率: 113.5535 cm^3
• 极化性: 44.211212 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