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

• ChemBase编号: 578027
• 分子式: C16H14ClN5OS
• 平均质量: 359.83326
• 单一同位素质量: 359.06075877
• SMILES: c1(nc(on1)CN(Cc1nc2c([nH]1)ccc(c2)Cl)C)c1sccc1
• Canonical SMILES: CN(Cc1[nH]c2c(n1)cc(cc2)Cl)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C16H14ClN5OS/c1-22(8-14-18-11-5-4-10(17)7-12(11)19-14)9-15-20-16(21-23-15)13-3-2-6-24-13/h2-7H,8-9H2,1H3,(H,18,19)
• InChIKey: TUQNMUCIKYWPFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.379114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.311985
• LogD (pH = 7.4): 3.6629586
• Log P: 3.6698728
• 摩尔折射率: 104.4997 cm^3
• 极化性: 37.223755 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: 3.31
• LOG S: -3.81
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5