N-(2,2-dimethyloxan-4-yl)-2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 225402
• 分子式: C20H25NO5
• 平均质量: 359.4162
• 单一同位素质量: 359.17327291
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C20H25NO5/c1-11-14-5-6-16(22)12(2)18(14)26-19(24)15(11)9-17(23)21-13-7-8-25-20(3,4)10-13/h5-6,13,22H,7-10H2,1-4H3,(H,21,23)
• InChIKey: QFIAIEPMZVABLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164281312
• PubChem CID: 56763606

理论计算性质

• Acid pKa: 8.212785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8867232
• LogD (pH = 7.4): 1.8257868
• Log P: 1.8875589
• 摩尔折射率: 97.7276 cm^3
• 极化性: 37.67936 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 3
• 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