[(5-methyl-1,2,4-oxadiazol-3-yl)methyl][(4-methyl-1H-imidazol-5-yl)methyl](propan-2-yl)amine

• ChemBase编号: 379974
• 分子式: C12H19N5O
• 平均质量: 249.31216
• 单一同位素质量: 249.15896025
• SMILES: n1c(noc1C)CN(Cc1c(nc[nH]1)C)C(C)C
• Canonical SMILES: Cc1onc(n1)CN(C(C)C)Cc1[nH]cnc1C
• InChI: InChI=1S/C12H19N5O/c1-8(2)17(5-11-9(3)13-7-14-11)6-12-15-10(4)18-16-12/h7-8H,5-6H2,1-4H3,(H,13,14)
• InChIKey: OSFKGPDHRWPQIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methyl-1,2,4-oxadiazol-3-yl)methyl][(4-methyl-1H-imidazol-5-yl)methyl](propan-2-yl)amine
• IUPAC传统名: isopropyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl][(5-methyl-3H-imidazol-4-yl)methyl]amine
• 别名: N-[(4-methyl-1H-imidazol-5-yl)methyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]propan-2-amine

理论计算性质

JChem

• Acid pKa: 14.055136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18216246
• LogD (pH = 7.4): 0.7301417
• Log P: 0.7806886
• 摩尔折射率: 70.372 cm^3
• 极化性: 26.123856 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -1.53
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5