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

• ChemBase编号: 666196
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: n1c(onc1CN(C)C)c1cc(c2c(OC)cccc2)ccc1
• Canonical SMILES: COc1ccccc1c1cccc(c1)c1onc(n1)CN(C)C
• InChI: InChI=1S/C18H19N3O2/c1-21(2)12-17-19-18(23-20-17)14-8-6-7-13(11-14)15-9-4-5-10-16(15)22-3/h4-11H,12H2,1-3H3
• InChIKey: WQGJSCZHUBVXPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7128599
• LogD (pH = 7.4): 3.6620345
• Log P: 3.7082129
• 摩尔折射率: 101.4285 cm^3
• 极化性: 36.267143 Å^3
• 极化表面积: 51.39 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: 3.37
• LOG S: -3.33
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5