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

• ChemBase编号: 197678
• 分子式: C17H18O5
• 平均质量: 302.32182
• 单一同位素质量: 302.11542368
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C17H18O5/c1-10(2)9-21-12-5-6-13-11(3)14(8-16(18)20-4)17(19)22-15(13)7-12/h5-7H,1,8-9H2,2-4H3
• InChIKey: QFOKOQGQTUAMOL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253588
• PubChem CID: 907566

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5654655
• LogD (pH = 7.4): 2.5654655
• Log P: 2.5654655
• 摩尔折射率: 81.1311 cm^3
• 极化性: 31.641975 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