2-[2-(3-ethyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]-3-phenylpropanoic acid

• ChemBase编号: 584589
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c1(c2n(C(C(=O)O)Cc3ccccc3)ccn2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)c1nccn1C(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C17H17N3O3/c1-2-13-11-15(23-19-13)16-18-8-9-20(16)14(17(21)22)10-12-6-4-3-5-7-12/h3-9,11,14H,2,10H2,1H3,(H,21,22)
• InChIKey: VXROHRCXUWWHCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-ethyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]-3-phenylpropanoic acid
• IUPAC传统名: 2-[2-(3-ethyl-1,2-oxazol-5-yl)imidazol-1-yl]-3-phenylpropanoic acid
• 别名: 2-[2-(3-ethylisoxazol-5-yl)-1H-imidazol-1-yl]-3-phenylpropanoic acid

理论计算性质

JChem

• Acid pKa: 4.087877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7874101
• LogD (pH = 7.4): 0.06555123
• Log P: 2.2848823
• 摩尔折射率: 94.7465 cm^3
• 极化性: 32.650776 Å^3
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.78
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 6