N-benzyl-N'-(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)ethanediamide

• ChemBase编号: 224282
• 分子式: C19H16N2O5
• 平均质量: 352.34074
• 单一同位素质量: 352.10592162
• SMILES: c12c(NC(=O)C(=O)NCc3ccccc3)c(ccc1c(cc(=O)o2)C)O
• Canonical SMILES: O=c1cc(C)c2c(o1)c(NC(=O)C(=O)NCc1ccccc1)c(cc2)O
• InChI: InChI=1S/C19H16N2O5/c1-11-9-15(23)26-17-13(11)7-8-14(22)16(17)21-19(25)18(24)20-10-12-5-3-2-4-6-12/h2-9,22H,10H2,1H3,(H,20,24)(H,21,25)
• InChIKey: KWZQELBBYBSAES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N'-(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)ethanediamide
• IUPAC传统名: N-benzyl-N'-(7-hydroxy-4-methyl-2-oxochromen-8-yl)ethanediamide

登记号

• PubChem SID: 164280192
• PubChem CID: 51052261

理论计算性质

• Acid pKa: 7.105036
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7571256
• LogD (pH = 7.4): 2.3004785
• Log P: 2.7677
• 摩尔折射率: 95.8009 cm^3
• 极化性: 35.701042 Å^3
• 极化表面积: 104.73 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