2-({8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)-N,N-dimethylacetamide

• ChemBase编号: 190099
• 分子式: C19H19NO5
• 平均质量: 341.35786
• 单一同位素质量: 341.12632271
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N(C)C)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OCC(=O)N(C)C
• InChI: InChI=1S/C19H19NO5/c1-11-16(24-10-17(21)20(2)3)8-7-14-13-6-5-12(23-4)9-15(13)19(22)25-18(11)14/h5-9H,10H2,1-4H3
• InChIKey: ZPUAFYKQDRKKSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)-N,N-dimethylacetamide
• IUPAC传统名: 2-({8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)-N,N-dimethylacetamide

登记号

• PubChem SID: 164246009
• PubChem CID: 704615

理论计算性质

• Acid pKa: 16.648481
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.241799
• LogD (pH = 7.4): 2.241799
• Log P: 2.241799
• 摩尔折射率: 92.6069 cm^3
• 极化性: 36.637363 Å^3
• 极化表面积: 65.07 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