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

• ChemBase编号: 634112
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n1c(noc1C1CCC1)CN(Cc1n(cnc1)C(C)C)C
• Canonical SMILES: CN(Cc1cncn1C(C)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C15H23N5O/c1-11(2)20-10-16-7-13(20)8-19(3)9-14-17-15(21-18-14)12-5-4-6-12/h7,10-12H,4-6,8-9H2,1-3H3
• InChIKey: NEWALVGFGUYGJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl){[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl][(3-isopropylimidazol-4-yl)methyl]methylamine
• 别名: 1-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-N-[(1-isopropyl-1H-imidazol-5-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3542264
• LogD (pH = 7.4): 1.9156992
• Log P: 1.950984
• 摩尔折射率: 82.6774 cm^3
• 极化性: 30.905346 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: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -1.34
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6