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

• ChemBase编号: 59541
• 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)CCC(=O)O
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)O
• InChI: InChI=1S/C17H18O5/c1-10(2)9-21-12-4-5-13-11(3)14(6-7-16(18)19)17(20)22-15(13)8-12/h4-5,8H,1,6-7,9H2,2-3H3,(H,18,19)
• InChIKey: XJFSMFFDJCUAEY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03851078
• PubChem SID: 162064304
• PubChem CID: 907242

理论计算性质

• Acid pKa: 3.6512063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0182042
• LogD (pH = 7.4): -0.4603373
• Log P: 2.86414
• 摩尔折射率: 80.963 cm^3
• 极化性: 31.393536 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds