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

• ChemBase编号: 688100
• 分子式: C18H17ClN6O
• 平均质量: 368.82018
• 单一同位素质量: 368.11523687
• SMILES: n1c(noc1CN(CCc1nc2c([nH]1)ccc(c2)Cl)C)c1ncccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccn1)CCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C18H17ClN6O/c1-25(9-7-16-21-13-6-5-12(19)10-15(13)22-16)11-17-23-18(24-26-17)14-4-2-3-8-20-14/h2-6,8,10H,7,9,11H2,1H3,(H,21,22)
• InChIKey: LKPCDGYAWFQZIA-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-(pyridin-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-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 2-(5-chloro-1H-benzimidazol-2-yl)-N-methyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 12.334918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3445446
• LogD (pH = 7.4): 3.127684
• Log P: 3.3743682
• 摩尔折射率: 109.7803 cm^3
• 极化性: 39.416878 Å^3
• 极化表面积: 83.73 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: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.03
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 6