{[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl](2-fluorophenyl)methyl}dimethylamine

• ChemBase编号: 380456
• 分子式: C18H16FN5O
• 平均质量: 337.3509432
• 单一同位素质量: 337.13388838
• SMILES: c1(nc(no1)c1cc2nc[nH]c2cc1)C(c1c(F)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1F)c1onc(n1)c1ccc2c(c1)nc[nH]2)C
• InChI: InChI=1S/C18H16FN5O/c1-24(2)16(12-5-3-4-6-13(12)19)18-22-17(23-25-18)11-7-8-14-15(9-11)21-10-20-14/h3-10,16H,1-2H3,(H,20,21)
• InChIKey: PRZXKQVSRXCLQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl](2-fluorophenyl)methyl}dimethylamine
• IUPAC传统名: {[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl](2-fluorophenyl)methyl}dimethylamine
• 别名: 1-[3-(1H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(2-fluorophenyl)-N,N-dimethylmethanamine

理论计算性质

JChem

• Acid pKa: 11.505396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6643836
• LogD (pH = 7.4): 3.566918
• Log P: 3.5914872
• 摩尔折射率: 103.4397 cm^3
• 极化性: 36.321297 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 3.6
• LOG S: -3.72
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4