N-benzyl-2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-methylacetamide

• ChemBase编号: 218894
• 分子式: C20H19NO4
• 平均质量: 337.36916
• 单一同位素质量: 337.13140809
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N(Cc1ccccc1)C
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C20H19NO4/c1-13-16-9-8-15(22)10-18(16)25-20(24)17(13)11-19(23)21(2)12-14-6-4-3-5-7-14/h3-10,22H,11-12H2,1-2H3
• InChIKey: XJBYCGZBJKBVHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-methylacetamide
• IUPAC传统名: N-benzyl-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-methylacetamide

登记号

• PubChem SID: 164274804
• PubChem CID: 16408834

理论计算性质

• Acid pKa: 7.7667975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6616206
• LogD (pH = 7.4): 2.509871
• Log P: 2.663949
• 摩尔折射率: 94.6632 cm^3
• 极化性: 36.30886 Å^3
• 极化表面积: 66.84 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