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

• ChemBase编号: 620294
• 分子式: C11H17N5O
• 平均质量: 235.28558
• 单一同位素质量: 235.14331019
• SMILES: n1c(noc1C)CN(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(Cc1noc(n1)C)C
• InChI: InChI=1S/C11H17N5O/c1-4-16-6-5-12-11(16)8-15(3)7-10-13-9(2)17-14-10/h5-6H,4,7-8H2,1-3H3
• InChIKey: QBLALTICUUUUDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15963532
• LogD (pH = 7.4): 0.7081016
• Log P: 0.72567457
• 摩尔折射率: 65.7079 cm^3
• 极化性: 24.28543 Å^3
• 极化表面积: 59.98 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: 0
• Log P: -0.26
• LOG S: -1.0
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5