2-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]-3-phenylpropanoic acid

• ChemBase编号: 522846
• 分子式: C17H16N2O3
• 平均质量: 296.32054
• 单一同位素质量: 296.11609238
• SMILES: n1(c(c2oc(cc2)C)ncc1)C(C(=O)O)Cc1ccccc1
• Canonical SMILES: Cc1ccc(o1)c1nccn1C(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C17H16N2O3/c1-12-7-8-15(22-12)16-18-9-10-19(16)14(17(20)21)11-13-5-3-2-4-6-13/h2-10,14H,11H2,1H3,(H,20,21)
• InChIKey: REUPFLCXCSAZAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]-3-phenylpropanoic acid
• IUPAC传统名: 2-[2-(5-methylfuran-2-yl)imidazol-1-yl]-3-phenylpropanoic acid
• 别名: 2-[2-(5-methyl-2-furyl)-1H-imidazol-1-yl]-3-phenylpropanoic acid

理论计算性质

JChem

• Acid pKa: 4.2809896
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9887048
• LogD (pH = 7.4): 0.30490786
• Log P: 2.2657368
• 摩尔折射率: 91.7492 cm^3
• 极化性: 31.677315 Å^3
• 极化表面积: 68.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.19
• 极化表面积: 68.26 Å^2
• 可自由旋转的化学键: 5