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

• ChemBase编号: 445103
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(nc2c(n1CC)cccc2)CN(Cc1nc(no1)c1ncccc1)C
• Canonical SMILES: CCn1c(CN(Cc2onc(n2)c2ccccn2)C)nc2c1cccc2
• InChI: InChI=1S/C19H20N6O/c1-3-25-16-10-5-4-8-14(16)21-17(25)12-24(2)13-18-22-19(23-26-18)15-9-6-7-11-20-15/h4-11H,3,12-13H2,1-2H3
• InChIKey: CPMZXQFPDIDFTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.817263
• LogD (pH = 7.4): 3.1970475
• Log P: 3.2047708
• 摩尔折射率: 109.9214 cm^3
• 极化性: 39.40051 Å^3
• 极化表面积: 72.87 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: 0
• Log P: 3.75
• LOG S: -3.94
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6