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

• ChemBase编号: 196078
• 分子式: C17H17ClO5
• 平均质量: 336.76688
• 单一同位素质量: 336.07645132
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OCC(=C)C)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OCC(=C)C)Cl
• InChI: InChI=1S/C17H17ClO5/c1-9(2)8-22-15-7-14-11(5-13(15)18)10(3)12(17(20)23-14)6-16(19)21-4/h5,7H,1,6,8H2,2-4H3
• InChIKey: VUGRQLUFSPAQIS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251988
• PubChem CID: 907261

理论计算性质

• LogD (pH = 5.5): 3.1695101
• LogD (pH = 7.4): 3.1695101
• Log P: 3.1695101
• 摩尔折射率: 85.9359 cm^3
• 极化性: 33.563824 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
• 质子受体: 3
• 质子供体: 0

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds