4-[({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]-1,3-thiazol-2-amine

• ChemBase编号: 579531
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: n1c(noc1CNCc1nc(sc1)N)c1c(C)cccc1
• Canonical SMILES: Nc1scc(n1)CNCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C14H15N5OS/c1-9-4-2-3-5-11(9)13-18-12(20-19-13)7-16-6-10-8-21-14(15)17-10/h2-5,8,16H,6-7H2,1H3,(H2,15,17)
• InChIKey: UXUIGUJSLRAWHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]-1,3-thiazol-2-amine
• IUPAC传统名: 4-[({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]-1,3-thiazol-2-amine
• 别名: 4-[({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.674486
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3631897
• LogD (pH = 7.4): 2.7086341
• Log P: 2.7154262
• 摩尔折射率: 93.1739 cm^3
• 极化性: 31.198088 Å^3
• 极化表面积: 89.86 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: 2
• Log P: 0.4
• LOG S: -0.73
• 极化表面积: 89.86 Å^2
• 可自由旋转的化学键: 5