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

• ChemBase编号: 213812
• 分子式: C19H17NO5
• 平均质量: 339.34198
• 单一同位素质量: 339.11067265
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NCc1ccccc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)O)NCc1ccccc1
• InChI: InChI=1S/C19H17NO5/c1-11-14(9-17(23)20-10-12-5-3-2-4-6-12)19(24)25-16-8-13(21)7-15(22)18(11)16/h2-8,21-22H,9-10H2,1H3,(H,20,23)
• InChIKey: HSVLRTFUMPUEAN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269722
• PubChem CID: 6221833

理论计算性质

• Acid pKa: 7.3986845
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.131292
• LogD (pH = 7.4): 1.8285651
• Log P: 2.1367075
• 摩尔折射率: 91.7474 cm^3
• 极化性: 35.09178 Å^3
• 极化表面积: 95.86 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