N-benzyl-2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 214663
• 分子式: C19H17NO5
• 平均质量: 339.34198
• 单一同位素质量: 339.11067265
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)NCc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2O)O)NCc1ccccc1
• InChI: InChI=1S/C19H17NO5/c1-11-13-7-8-15(21)17(23)18(13)25-19(24)14(11)9-16(22)20-10-12-5-3-2-4-6-12/h2-8,21,23H,9-10H2,1H3,(H,20,22)
• InChIKey: VRTBHUHGIPABPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-benzyl-2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164270573
• PubChem CID: 6236262

理论计算性质

• Acid pKa: 7.976767
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7852712
• LogD (pH = 7.4): 2.685419
• Log P: 2.7867076
• 摩尔折射率: 91.7474 cm^3
• 极化性: 35.093395 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