2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid

• ChemBase编号: 5161
• 分子式: C12H16O5
• 平均质量: 240.25244
• 单一同位素质量: 240.09977361
• SMILES: c1(c(c(CCC(=O)O)oc1CCC)C(=O)O)C
• Canonical SMILES: CCCc1oc(c(c1C)C(=O)O)CCC(=O)O
• InChI: InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: WMCQWXZMVIETAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid
• IUPAC传统名: 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid
• 别名: 3-CARBOXY-4-METHYL-5-PROPYL-2-FURANPROPIONIC

登记号

• PubChem SID: 160968591; 99443988
• PubChem CID: 123979

理论计算性质

JChem

• Acid pKa: 3.8672042
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12299548
• LogD (pH = 7.4): -3.5228965
• Log P: 2.2975585
• 摩尔折射率: 61.0836 cm^3
• 极化性: 22.892677 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.68
• LOG S: -3.04
• 溶解度: 2.17e-01 g/l

详细说明

DrugBank - DB07517

Drug information: experimental