2-(propan-2-yl)-4-{1-[1-(thiophen-2-yl)ethyl]-1H-imidazol-2-yl}-1,3-oxazole

• ChemBase编号: 604938
• 分子式: C15H17N3OS
• 平均质量: 287.37998
• 单一同位素质量: 287.10923318
• SMILES: c1(c2n(C(c3sccc3)C)ccn2)nc(oc1)C(C)C
• Canonical SMILES: CC(c1occ(n1)c1nccn1C(c1cccs1)C)C
• InChI: InChI=1S/C15H17N3OS/c1-10(2)15-17-12(9-19-15)14-16-6-7-18(14)11(3)13-5-4-8-20-13/h4-11H,1-3H3
• InChIKey: GJUHBKJBPKMDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yl)-4-{1-[1-(thiophen-2-yl)ethyl]-1H-imidazol-2-yl}-1,3-oxazole
• IUPAC传统名: 2-isopropyl-4-{1-[1-(thiophen-2-yl)ethyl]imidazol-2-yl}-1,3-oxazole
• 别名: 2-isopropyl-4-{1-[1-(2-thienyl)ethyl]-1H-imidazol-2-yl}-1,3-oxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7769756
• LogD (pH = 7.4): 3.8504405
• Log P: 3.8514802
• 摩尔折射率: 88.9119 cm^3
• 极化性: 30.69703 Å^3
• 极化表面积: 43.85 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: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.8
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 4