{2-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]ethyl}dimethylamine

• ChemBase编号: 468673
• 分子式: C14H19N3O
• 平均质量: 245.32016
• 单一同位素质量: 245.15281224
• SMILES: n1c(onc1CCN(C)C)c1c(cc(cc1)C)C
• Canonical SMILES: CN(CCc1noc(n1)c1ccc(cc1C)C)C
• InChI: InChI=1S/C14H19N3O/c1-10-5-6-12(11(2)9-10)14-15-13(16-18-14)7-8-17(3)4/h5-6,9H,7-8H2,1-4H3
• InChIKey: TYBLOXBJNCMIRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]ethyl}dimethylamine
• IUPAC传统名: {2-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]ethyl}dimethylamine
• 别名: 2-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.80606514
• LogD (pH = 7.4): 2.595639
• Log P: 3.437737
• 摩尔折射率: 84.6109 cm^3
• 极化性: 28.058897 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -1.72
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4