4-methyl-2-oxo-2H-chromen-7-yl 2-(4-methylphenoxy)acetate

• ChemBase编号: 189567
• 分子式: C19H16O5
• 平均质量: 324.32734
• 单一同位素质量: 324.09977361
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)COc1ccc(cc1)C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)cc2C)COc1ccc(cc1)C
• InChI: InChI=1S/C19H16O5/c1-12-3-5-14(6-4-12)22-11-19(21)23-15-7-8-16-13(2)9-18(20)24-17(16)10-15/h3-10H,11H2,1-2H3
• InChIKey: VPKBYPPFYHOBJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-oxo-2H-chromen-7-yl 2-(4-methylphenoxy)acetate
• IUPAC传统名: 4-methyl-2-oxochromen-7-yl 2-(4-methylphenoxy)acetate

登记号

• PubChem SID: 164245477
• PubChem CID: 723838

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7203403
• LogD (pH = 7.4): 3.7203403
• Log P: 3.7203403
• 摩尔折射率: 87.9663 cm^3
• 极化性: 34.00666 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