3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoic acid

• ChemBase编号: 196204
• 分子式: C14H14O5
• 平均质量: 262.25796
• 单一同位素质量: 262.08412355
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)O
• InChI: InChI=1S/C14H14O5/c1-8-10-4-3-9(18-2)7-12(10)19-14(17)11(8)5-6-13(15)16/h3-4,7H,5-6H2,1-2H3,(H,15,16)
• InChIKey: RIWPTYLEWDIAJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoic acid
• IUPAC传统名: 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoic acid
• 别名: 3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoic acid

登记号

• MDL号: MFCD03848123
• PubChem SID: 164252114
• PubChem CID: 907295

理论计算性质

• Acid pKa: 3.654991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.047247678
• LogD (pH = 7.4): -1.4335208
• Log P: 1.889529
• 摩尔折射率: 67.5183 cm^3
• 极化性: 26.140295 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.955

产品相关信息

• 纯度: 95%
• 分类: Derivatives & analogs of Natural Compounds