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

• ChemBase编号: 746672
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1c(noc1CNC(Cn1cncc1)C(C)C)c1c(C)cccc1
• Canonical SMILES: CC(C(Cn1cncc1)NCc1onc(n1)c1ccccc1C)C
• InChI: InChI=1S/C18H23N5O/c1-13(2)16(11-23-9-8-19-12-23)20-10-17-21-18(22-24-17)15-7-5-4-6-14(15)3/h4-9,12-13,16,20H,10-11H2,1-3H3
• InChIKey: JELBWASLNKPROO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1H-imidazol-1-yl)-3-methylbutan-2-yl]({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine
• IUPAC传统名: [1-(imidazol-1-yl)-3-methylbutan-2-yl]({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine
• 别名: 1-(1H-imidazol-1-yl)-3-methyl-N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}butan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.13859
• LogD (pH = 7.4): 3.1010616
• Log P: 3.468323
• 摩尔折射率: 105.0563 cm^3
• 极化性: 36.380783 Å^3
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.55
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 7