N-(4-{[(6-hydroxy-7-methyl-2-oxo-2H-chromen-4-yl)methyl]amino}phenyl)-N-methylacetamide

• ChemBase编号: 205557
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: c12c(c(cc(=O)o1)CNc1ccc(N(C(=O)C)C)cc1)cc(c(c2)C)O
• Canonical SMILES: CC(=O)N(c1ccc(cc1)NCc1cc(=O)oc2c1cc(O)c(c2)C)C
• InChI: InChI=1S/C20H20N2O4/c1-12-8-19-17(10-18(12)24)14(9-20(25)26-19)11-21-15-4-6-16(7-5-15)22(3)13(2)23/h4-10,21,24H,11H2,1-3H3
• InChIKey: IWVKXGSDZKFUEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(6-hydroxy-7-methyl-2-oxo-2H-chromen-4-yl)methyl]amino}phenyl)-N-methylacetamide
• IUPAC传统名: N-(4-{[(6-hydroxy-7-methyl-2-oxochromen-4-yl)methyl]amino}phenyl)-N-methylacetamide

登记号

• PubChem SID: 164261467
• PubChem CID: 3744604

理论计算性质

• Acid pKa: 9.710956
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.06415
• LogD (pH = 7.4): 2.0759318
• Log P: 2.0782166
• 摩尔折射率: 100.5968 cm^3
• 极化性: 37.36696 Å^3
• 极化表面积: 78.87 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