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

• ChemBase编号: 444235
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: n1c(oc(n1)CNC(Cn1c(ncc1)C)C)c1ccccc1
• Canonical SMILES: CC(Cn1ccnc1C)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C16H19N5O/c1-12(11-21-9-8-17-13(21)2)18-10-15-19-20-16(22-15)14-6-4-3-5-7-14/h3-9,12,18H,10-11H2,1-2H3
• InChIKey: GSTHUWQDCXZETJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5807441
• LogD (pH = 7.4): 0.6241108
• Log P: 1.0575378
• 摩尔折射率: 95.4602 cm^3
• 极化性: 32.697838 Å^3
• 极化表面积: 68.77 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: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -0.72
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 6