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

• ChemBase编号: 776384
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: n1c(onc1CCC(C)C)CN(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(Cc1onc(n1)CCC(C)C)C
• InChI: InChI=1S/C15H25N5O/c1-5-20-9-8-16-14(20)10-19(4)11-15-17-13(18-21-15)7-6-12(2)3/h8-9,12H,5-7,10-11H2,1-4H3
• InChIKey: MCFIWMZJLSBYIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl](methyl){[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl](methyl){[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N-methyl-N-{[3-(3-methylbutyl)-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): 1.9409182
• LogD (pH = 7.4): 2.5048041
• Log P: 2.5230536
• 摩尔折射率: 84.0854 cm^3
• 极化性: 31.629023 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.01
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6