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

• ChemBase编号: 491098
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: n1c(noc1CCc1c(onc1C)C)Cc1ccccc1
• Canonical SMILES: Cc1onc(c1CCc1onc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C16H17N3O2/c1-11-14(12(2)20-18-11)8-9-16-17-15(19-21-16)10-13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3
• InChIKey: RHVXCNVTKVDVDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-benzyl-5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-1,2,4-oxadiazole
• 别名: 3-benzyl-5-[2-(3,5-dimethyl-4-isoxazolyl)ethyl]-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): 3.366499
• LogD (pH = 7.4): 3.3665726
• Log P: 3.3665736
• 摩尔折射率: 80.9672 cm^3
• 极化性: 29.434752 Å^3
• 极化表面积: 64.95 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: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.75
• 极化表面积: 64.95 Å^2
• 可自由旋转的化学键: 5