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

• ChemBase编号: 817038
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1([nH]c(nc1C)CC)CN(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: CCc1nc(c([nH]1)CN(Cc1nnc(o1)c1ccccc1)C)C
• InChI: InChI=1S/C17H21N5O/c1-4-15-18-12(2)14(19-15)10-22(3)11-16-20-21-17(23-16)13-8-6-5-7-9-13/h5-9H,4,10-11H2,1-3H3,(H,18,19)
• InChIKey: RZLPZYCZECYHKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.463378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1898606
• LogD (pH = 7.4): 1.3343804
• Log P: 1.474994
• 摩尔折射率: 101.0589 cm^3
• 极化性: 34.541393 Å^3
• 极化表面积: 70.84 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: 0.99
• LOG S: -1.3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6