methyl 2-{6-chloro-4-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetate

• ChemBase编号: 197692
• 分子式: C18H19ClO5
• 平均质量: 350.79346
• 单一同位素质量: 350.09210139
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OCC=C(C)C)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OCC=C(C)C)Cl
• InChI: InChI=1S/C18H19ClO5/c1-10(2)5-6-23-16-9-15-12(7-14(16)19)11(3)13(18(21)24-15)8-17(20)22-4/h5,7,9H,6,8H2,1-4H3
• InChIKey: PDPHCXLQBOLMGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{6-chloro-4-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetate
• IUPAC传统名: methyl 2-{6-chloro-4-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetate

登记号

• PubChem SID: 164253602
• PubChem CID: 1751699

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5561452
• LogD (pH = 7.4): 3.5561452
• Log P: 3.5561452
• 摩尔折射率: 91.6094 cm^3
• 极化性: 35.396187 Å^3
• 极化表面积: 61.83 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