methyl 2-(4-methyl-2-oxo-7-propoxy-2H-chromen-3-yl)acetate

• ChemBase编号: 195958
• 分子式: C16H18O5
• 平均质量: 290.31112
• 单一同位素质量: 290.11542368
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCCC)CC(=O)OC
• Canonical SMILES: CCCOc1ccc2c(c1)oc(=O)c(c2C)CC(=O)OC
• InChI: InChI=1S/C16H18O5/c1-4-7-20-11-5-6-12-10(2)13(9-15(17)19-3)16(18)21-14(12)8-11/h5-6,8H,4,7,9H2,1-3H3
• InChIKey: XTIBLNBPLOIRAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-methyl-2-oxo-7-propoxy-2H-chromen-3-yl)acetate
• IUPAC传统名: methyl 2-(4-methyl-2-oxo-7-propoxychromen-3-yl)acetate

登记号

• PubChem SID: 164251868
• PubChem CID: 1799746

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4701848
• LogD (pH = 7.4): 2.4701848
• Log P: 2.4701848
• 摩尔折射率: 76.959 cm^3
• 极化性: 30.051592 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