{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 382783
• 分子式: C14H14ClN5O
• 平均质量: 303.74686
• 单一同位素质量: 303.08868777
• SMILES: n1c(noc1CN(Cc1ncc[nH]1)C)c1ccc(cc1)Cl
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H14ClN5O/c1-20(8-12-16-6-7-17-12)9-13-18-14(19-21-13)10-2-4-11(15)5-3-10/h2-7H,8-9H2,1H3,(H,16,17)
• InChIKey: ADULKAMCWYMUBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• 别名: 1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 12.618418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8403559
• LogD (pH = 7.4): 2.519841
• Log P: 2.5478313
• 摩尔折射率: 91.6541 cm^3
• 极化性: 31.056242 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 1.74
• LOG S: -1.89
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5