methyl 2-[(3-methyl-4-oxo-2-phenyl-4H-chromen-8-yl)formamido]acetate

• ChemBase编号: 218830
• 分子式: C20H17NO5
• 平均质量: 351.35268
• 单一同位素质量: 351.11067265
• SMILES: c12oc(c(c(=O)c1cccc2C(=O)NCC(=O)OC)C)c1ccccc1
• Canonical SMILES: COC(=O)CNC(=O)c1cccc2c1oc(c1ccccc1)c(c2=O)C
• InChI: InChI=1S/C20H17NO5/c1-12-17(23)14-9-6-10-15(20(24)21-11-16(22)25-2)19(14)26-18(12)13-7-4-3-5-8-13/h3-10H,11H2,1-2H3,(H,21,24)
• InChIKey: SGAWOGSJMWWKQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3-methyl-4-oxo-2-phenyl-4H-chromen-8-yl)formamido]acetate
• IUPAC传统名: methyl 2-[(3-methyl-4-oxo-2-phenylchromen-8-yl)formamido]acetate

登记号

• PubChem SID: 164274740
• PubChem CID: 16408776

理论计算性质

• Acid pKa: 13.4214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0611293
• LogD (pH = 7.4): 2.0611289
• Log P: 2.0611293
• 摩尔折射率: 96.1571 cm^3
• 极化性: 36.24973 Å^3
• 极化表面积: 81.7 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