2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-oxo-2H-chromen-6-yl)acetamide

• ChemBase编号: 218519
• 分子式: C22H16ClNO6
• 平均质量: 425.81854
• 单一同位素质量: 425.06661492
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: COc1cc2oc(=O)c(c(c2cc1Cl)C)CC(=O)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C22H16ClNO6/c1-11-14-8-16(23)19(28-2)10-18(14)30-22(27)15(11)9-20(25)24-13-4-5-17-12(7-13)3-6-21(26)29-17/h3-8,10H,9H2,1-2H3,(H,24,25)
• InChIKey: WBHPUAFFMAACJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-oxo-2H-chromen-6-yl)acetamide
• IUPAC传统名: 2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(2-oxochromen-6-yl)acetamide

登记号

• PubChem SID: 164274429
• PubChem CID: 16408480

理论计算性质

• Acid pKa: 10.952923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2934191
• LogD (pH = 7.4): 3.2932992
• Log P: 3.2934208
• 摩尔折射率: 111.49 cm^3
• 极化性: 41.853313 Å^3
• 极化表面积: 90.93 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