methyl 2-[(4-methyl-2-oxo-3-propyl-2H-chromen-7-yl)oxy]acetate

• ChemBase编号: 183429
• 分子式: C16H18O5
• 平均质量: 290.31112
• 单一同位素质量: 290.11542368
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)OC)cc2)C)CCC
• Canonical SMILES: CCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)OC
• InChI: InChI=1S/C16H18O5/c1-4-5-13-10(2)12-7-6-11(20-9-15(17)19-3)8-14(12)21-16(13)18/h6-8H,4-5,9H2,1-3H3
• InChIKey: MEUWMNSHUPKAJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(4-methyl-2-oxo-3-propyl-2H-chromen-7-yl)oxy]acetate
• IUPAC传统名: methyl 2-[(4-methyl-2-oxo-3-propylchromen-7-yl)oxy]acetate

登记号

• PubChem SID: 164239339
• PubChem CID: 721068

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8336482
• LogD (pH = 7.4): 2.8336482
• Log P: 2.8336482
• 摩尔折射率: 76.7066 cm^3
• 极化性: 30.051235 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