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

• ChemBase编号: 498874
• 分子式: C17H15ClN6O
• 平均质量: 354.7936
• 单一同位素质量: 354.09958681
• SMILES: n1c(noc1CN(Cc1nc2c([nH]1)ccc(c2)Cl)C)c1ncccc1
• Canonical SMILES: CN(Cc1nc2c([nH]1)ccc(c2)Cl)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H15ClN6O/c1-24(9-15-20-12-6-5-11(18)8-14(12)21-15)10-16-22-17(23-25-16)13-4-2-3-7-19-13/h2-8H,9-10H2,1H3,(H,20,21)
• InChIKey: VHUYFBMTSCKWHC-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-(pyridin-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-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(5-chloro-1H-benzimidazol-2-yl)-N-methyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 11.379114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8278491
• LogD (pH = 7.4): 3.1767337
• Log P: 3.1835878
• 摩尔折射率: 105.0809 cm^3
• 极化性: 37.653828 Å^3
• 极化表面积: 83.73 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: 6
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.43
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 5