methyl 2-[6-chloro-4-methyl-2-oxo-7-(propan-2-yloxy)-2H-chromen-3-yl]acetate

• ChemBase编号: 197473
• 分子式: C16H17ClO5
• 平均质量: 324.75618
• 单一同位素质量: 324.07645132
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC(C)C)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OC(C)C)Cl
• InChI: InChI=1S/C16H17ClO5/c1-8(2)21-14-7-13-10(5-12(14)17)9(3)11(16(19)22-13)6-15(18)20-4/h5,7-8H,6H2,1-4H3
• InChIKey: ZTWBMENIHZTVNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[6-chloro-4-methyl-2-oxo-7-(propan-2-yloxy)-2H-chromen-3-yl]acetate
• IUPAC传统名: methyl 2-(6-chloro-7-isopropoxy-4-methyl-2-oxochromen-3-yl)acetate

登记号

• PubChem SID: 164253383
• PubChem CID: 907530

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.968282
• LogD (pH = 7.4): 2.968282
• Log P: 2.968282
• 摩尔折射率: 81.6586 cm^3
• 极化性: 31.981085 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