2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-methylpropyl)acetamide

• ChemBase编号: 214493
• 分子式: C18H23NO5
• 平均质量: 333.37892
• 单一同位素质量: 333.15762284
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCC(C)C
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCC(C)C
• InChI: InChI=1S/C18H23NO5/c1-10(2)9-19-15(20)8-13-11(3)12-6-7-14(22-4)17(23-5)16(12)24-18(13)21/h6-7,10H,8-9H2,1-5H3,(H,19,20)
• InChIKey: CDHAAWRPNUXMLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(2-methylpropyl)acetamide

登记号

• PubChem SID: 164270403
• PubChem CID: 4967699

理论计算性质

• Acid pKa: 14.658286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9483256
• LogD (pH = 7.4): 1.9483256
• Log P: 1.9483258
• 摩尔折射率: 89.8436 cm^3
• 极化性: 34.859085 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 6
• 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