5-(4-chloro-3,5-dimethylphenoxymethyl)furan-2-carboxylic acid

• ChemBase编号: 122200
• 分子式: C14H13ClO4
• 平均质量: 280.70362
• 单一同位素质量: 280.05023658
• SMILES: c1(oc(cc1)COc1cc(c(c(c1)C)Cl)C)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)COc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C14H13ClO4/c1-8-5-11(6-9(2)13(8)15)18-7-10-3-4-12(19-10)14(16)17/h3-6H,7H2,1-2H3,(H,16,17)
• InChIKey: PKAGAGHZBLSWLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-3,5-dimethylphenoxymethyl)furan-2-carboxylic acid
• IUPAC传统名: 5-(4-chloro-3,5-dimethylphenoxymethyl)furan-2-carboxylic acid
• 别名: 5-((4-chloro-3,5-dimethylphenoxy)methyl)furan-2-carboxylic acid

登记号

• PubChem SID: 162216553
• PubChem CID: 7015945

理论计算性质

• Acid pKa: 3.1123633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4496047
• LogD (pH = 7.4): 0.3491341
• Log P: 3.808766
• 摩尔折射率: 71.5456 cm^3
• 极化性: 27.097103 Å^3
• 极化表面积: 59.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true