[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl](methyl){[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 548043
• 分子式: C17H16ClN5OS
• 平均质量: 373.85984
• 单一同位素质量: 373.07640884
• SMILES: c1(nc(on1)CN(CCc1nc2c([nH]1)ccc(c2)Cl)C)c1sccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccs1)CCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C17H16ClN5OS/c1-23(10-16-21-17(22-24-16)14-3-2-8-25-14)7-6-15-19-12-5-4-11(18)9-13(12)20-15/h2-5,8-9H,6-7,10H2,1H3,(H,19,20)
• InChIKey: NNTCZNNHPFEFFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl](methyl){[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl](methyl){[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 2-(5-chloro-1H-benzimidazol-2-yl)-N-methyl-N-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 12.334918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8265071
• LogD (pH = 7.4): 3.6120806
• Log P: 3.860653
• 摩尔折射率: 109.1991 cm^3
• 极化性: 38.985275 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 3.63
• LOG S: -4.41
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6