N-benzyl-2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 213777
• 分子式: C20H19NO4
• 平均质量: 337.36916
• 单一同位素质量: 337.13140809
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NCc1ccccc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)NCc1ccccc1
• InChI: InChI=1S/C20H19NO4/c1-12-8-16(22)19-13(2)15(20(24)25-17(19)9-12)10-18(23)21-11-14-6-4-3-5-7-14/h3-9,22H,10-11H2,1-2H3,(H,21,23)
• InChIKey: NDRDMTTVJFNYLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-benzyl-2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164269687
• PubChem CID: 5741690

理论计算性质

• Acid pKa: 7.6613073
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9507282
• LogD (pH = 7.4): 2.7654817
• Log P: 2.9536943
• 摩尔折射率: 94.8077 cm^3
• 极化性: 36.234364 Å^3
• 极化表面积: 75.63 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