({5-[2-(benzyloxy)phenyl]-1,2,4-oxadiazol-3-yl}methyl)dimethylamine

• ChemBase编号: 653165
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: n1c(c2c(OCc3ccccc3)cccc2)onc1CN(C)C
• Canonical SMILES: CN(Cc1noc(n1)c1ccccc1OCc1ccccc1)C
• InChI: InChI=1S/C18H19N3O2/c1-21(2)12-17-19-18(23-20-17)15-10-6-7-11-16(15)22-13-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3
• InChIKey: VJWMKIJGJVCXCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[2-(benzyloxy)phenyl]-1,2,4-oxadiazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[2-(benzyloxy)phenyl]-1,2,4-oxadiazol-3-yl}methyl)dimethylamine
• 别名: ({5-[2-(benzyloxy)phenyl]-1,2,4-oxadiazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7859743
• LogD (pH = 7.4): 3.7313945
• Log P: 3.7770996
• 摩尔折射率: 100.9049 cm^3
• 极化性: 34.88351 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.29
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6