3-benzyl-5-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 736087
• 分子式: C15H15N3O2
• 平均质量: 269.2985
• 单一同位素质量: 269.11642674
• SMILES: c1(c(onc1C)C)Cc1nc(no1)Cc1ccccc1
• Canonical SMILES: Cc1onc(c1Cc1onc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C15H15N3O2/c1-10-13(11(2)19-17-10)9-15-16-14(18-20-15)8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3
• InChIKey: BIQLMMAHAVDZOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-5-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-benzyl-5-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole
• 别名: 3-benzyl-5-[(3,5-dimethyl-4-isoxazolyl)methyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9462798
• LogD (pH = 7.4): 2.9463336
• Log P: 2.9463344
• 摩尔折射率: 76.3662 cm^3
• 极化性: 27.673672 Å^3
• 极化表面积: 64.95 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: 0
• Log P: 1.58
• LOG S: -2.52
• 极化表面积: 64.95 Å^2
• 可自由旋转的化学键: 4