2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]benzamide

• ChemBase编号: 213752
• 分子式: C21H20N2O6
• 平均质量: 396.3933
• 单一同位素质量: 396.13213637
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C21H20N2O6/c1-11-12-8-9-16(27-2)19(28-3)18(12)29-21(26)14(11)10-17(24)23-15-7-5-4-6-13(15)20(22)25/h4-9H,10H2,1-3H3,(H2,22,25)(H,23,24)
• InChIKey: ZWPMZXXMRSPQRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]benzamide
• IUPAC传统名: 2-[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]benzamide

登记号

• PubChem SID: 164269662
• PubChem CID: 4868879

理论计算性质

• Acid pKa: 10.907667
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2222295
• LogD (pH = 7.4): 2.222097
• Log P: 2.2222314
• 摩尔折射率: 106.7362 cm^3
• 极化性: 39.938774 Å^3
• 极化表面积: 116.95 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