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

• ChemBase编号: 214243
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCc1cnccc1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCc1cccnc1
• InChI: InChI=1S/C20H20N2O5/c1-12-14-6-7-16(25-2)19(26-3)18(14)27-20(24)15(12)9-17(23)22-11-13-5-4-8-21-10-13/h4-8,10H,9,11H2,1-3H3,(H,22,23)
• InChIKey: ITELAQDMZGGDMB-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-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-3-ylmethyl)acetamide

登记号

• PubChem SID: 164270153
• PubChem CID: 4869716

理论计算性质

• Acid pKa: 14.393191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1382842
• LogD (pH = 7.4): 1.2098094
• Log P: 1.2108232
• 摩尔折射率: 98.5551 cm^3
• 极化性: 38.028503 Å^3
• 极化表面积: 86.75 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