4-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-imidazol-2-yl}benzoic acid

• ChemBase编号: 495699
• 分子式: C15H13N3O3
• 平均质量: 283.28202
• 单一同位素质量: 283.09569129
• SMILES: n1(c(ncc1)c1ccc(C(=O)O)cc1)Cc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)Cn1ccnc1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H13N3O3/c1-10-8-13(17-21-10)9-18-7-6-16-14(18)11-2-4-12(5-3-11)15(19)20/h2-8H,9H2,1H3,(H,19,20)
• InChIKey: ZWFVCCZQFPYMSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-imidazol-2-yl}benzoic acid
• IUPAC传统名: 4-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl}benzoic acid
• 别名: 4-{1-[(5-methylisoxazol-3-yl)methyl]-1H-imidazol-2-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7682562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7886462
• LogD (pH = 7.4): -0.3686494
• Log P: 0.8556814
• 摩尔折射率: 86.9494 cm^3
• 极化性: 28.85363 Å^3
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.72
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 4