2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]benzamide

• ChemBase编号: 214296
• 分子式: C21H20N2O5
• 平均质量: 380.3939
• 单一同位素质量: 380.13722175
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)Nc1c(C(=O)N)cccc1)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C21H20N2O5/c1-11-8-16(27-3)19-12(2)14(21(26)28-17(19)9-11)10-18(24)23-15-7-5-4-6-13(15)20(22)25/h4-9H,10H2,1-3H3,(H2,22,25)(H,23,24)
• InChIKey: ZIYQUWQAILRQGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]benzamide
• IUPAC传统名: 2-[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]benzamide

登记号

• PubChem SID: 164270206
• PubChem CID: 4869795

理论计算性质

• Acid pKa: 10.842953
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.893322
• LogD (pH = 7.4): 2.8931677
• Log P: 2.893324
• 摩尔折射率: 105.3142 cm^3
• 极化性: 39.157345 Å^3
• 极化表面积: 107.72 Å^2
• 可自由旋转的化学键: 5
• 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