N-(1H-1,3-benzodiazol-2-yl)-2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 218471
• 分子式: C19H15N3O5
• 平均质量: 365.3395
• 单一同位素质量: 365.1011706
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)Nc1nc2c([nH]1)cccc2)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)O)Nc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H15N3O5/c1-9-11(18(26)27-15-7-10(23)6-14(24)17(9)15)8-16(25)22-19-20-12-4-2-3-5-13(12)21-19/h2-7,23-24H,8H2,1H3,(H2,20,21,22,25)
• InChIKey: DRCPJDGTOOSAPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-yl)-2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-yl)-2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164274381
• PubChem CID: 16408433

理论计算性质

• Acid pKa: 7.3959403
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.3943892
• LogD (pH = 7.4): 2.089621
• Log P: 2.400311
• 摩尔折射率: 97.077 cm^3
• 极化性: 37.56116 Å^3
• 极化表面积: 124.54 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