[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 625841
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1c(noc1CN(Cc1nc2c([nH]1)c(c(cc2)C)C)C)c1cnccc1
• Canonical SMILES: CN(Cc1nc2c([nH]1)c(C)c(cc2)C)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H20N6O/c1-12-6-7-15-18(13(12)2)22-16(21-15)10-25(3)11-17-23-19(24-26-17)14-5-4-8-20-9-14/h4-9H,10-11H2,1-3H3,(H,21,22)
• InChIKey: WKVNVPADPGVCEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl](methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(6,7-dimethyl-1H-benzimidazol-2-yl)-N-methyl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 12.074275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.594643
• LogD (pH = 7.4): 3.2142615
• Log P: 3.2319005
• 摩尔折射率: 110.7305 cm^3
• 极化性: 39.31442 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: 2.16
• LOG S: -2.58
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 5