N-[2-(4-hydroxyphenyl)ethyl]-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 219681
• 分子式: C25H25NO5
• 平均质量: 419.4697
• 单一同位素质量: 419.17327291
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)NCCc1ccc(cc1)O)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C)NCCc1ccc(cc1)O
• InChI: InChI=1S/C25H25NO5/c1-13-11-20-23(24-22(13)14(2)16(4)30-24)15(3)19(25(29)31-20)12-21(28)26-10-9-17-5-7-18(27)8-6-17/h5-8,11,27H,9-10,12H2,1-4H3,(H,26,28)
• InChIKey: WHTZSUJONCYCML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)ethyl]-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)ethyl]-2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164275591
• PubChem CID: 16409572

理论计算性质

• Acid pKa: 9.504585
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.114419
• LogD (pH = 7.4): 4.111081
• Log P: 4.1144614
• 摩尔折射率: 118.5947 cm^3
• 极化性: 45.977688 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