methyl 2-[(4-methyl-2-oxo-3-phenyl-2H-chromen-7-yl)oxy]acetate

• ChemBase编号: 224005
• 分子式: C19H16O5
• 平均质量: 324.32734
• 单一同位素质量: 324.09977361
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)OC)cc2)C)c1ccccc1
• Canonical SMILES: COC(=O)COc1ccc2c(c1)oc(=O)c(c2C)c1ccccc1
• InChI: InChI=1S/C19H16O5/c1-12-15-9-8-14(23-11-17(20)22-2)10-16(15)24-19(21)18(12)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
• InChIKey: ADDQEDMVPZKJPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(4-methyl-2-oxo-3-phenyl-2H-chromen-7-yl)oxy]acetate
• IUPAC传统名: methyl 2-[(4-methyl-2-oxo-3-phenylchromen-7-yl)oxy]acetate

登记号

• PubChem SID: 164279915
• PubChem CID: 7198333

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2170482
• LogD (pH = 7.4): 3.2170482
• Log P: 3.2170482
• 摩尔折射率: 87.5996 cm^3
• 极化性: 34.16612 Å^3
• 极化表面积: 61.83 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