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

• ChemBase编号: 432817
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1c2c([nH]c1CNCCOc1nonc1C)c(c(cc2)C)C
• Canonical SMILES: Cc1nonc1OCCNCc1[nH]c2c(n1)ccc(c2C)C
• InChI: InChI=1S/C15H19N5O2/c1-9-4-5-12-14(10(9)2)18-13(17-12)8-16-6-7-21-15-11(3)19-22-20-15/h4-5,16H,6-8H2,1-3H3,(H,17,18)
• InChIKey: NEPTYMSAIKXFEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.07934
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17774512
• LogD (pH = 7.4): 1.46742
• Log P: 1.8765846
• 摩尔折射率: 83.4537 cm^3
• 极化性: 32.36835 Å^3
• 极化表面积: 88.86 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: 2
• Log P: 3.22
• LOG S: -3.13
• 极化表面积: 88.86 Å^2
• 可自由旋转的化学键: 6