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

• ChemBase编号: 482360
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: n1c(noc1CN(Cc1n(ccn1)CC)C)c1ccccc1
• Canonical SMILES: CCn1ccnc1CN(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C16H19N5O/c1-3-21-10-9-17-14(21)11-20(2)12-15-18-16(19-22-15)13-7-5-4-6-8-13/h4-10H,3,11-12H2,1-2H3
• InChIKey: OVTXLENQAFRXQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9496533
• LogD (pH = 7.4): 2.549105
• Log P: 2.569014
• 摩尔折射率: 96.4946 cm^3
• 极化性: 32.771305 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 1.57
• LOG S: -2.0
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5