N-(1-hydroxy-2-methylpropan-2-yl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 217664
• 分子式: C20H23NO5
• 平均质量: 357.40032
• 单一同位素质量: 357.15762284
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NC(CO)(C)C)C)c(co3)C)C
• Canonical SMILES: OCC(NC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)(C)C
• InChI: InChI=1S/C20H23NO5/c1-10-6-14-17(18-16(10)11(2)8-25-18)12(3)13(19(24)26-14)7-15(23)21-20(4,5)9-22/h6,8,22H,7,9H2,1-5H3,(H,21,23)
• InChIKey: CTJOHTBDFGULFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164273574
• PubChem CID: 16407662

理论计算性质

• Acid pKa: 13.88449
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.212381
• LogD (pH = 7.4): 2.212381
• Log P: 2.212381
• 摩尔折射率: 97.4458 cm^3
• 极化性: 38.32508 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4
• 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