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

• ChemBase编号: 622638
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(nc(on1)CNCc1c(n2c(ncc2)C)cccc1)c1occc1
• Canonical SMILES: Cc1nccn1c1ccccc1CNCc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H17N5O2/c1-13-20-8-9-23(13)15-6-3-2-5-14(15)11-19-12-17-21-18(22-25-17)16-7-4-10-24-16/h2-10,19H,11-12H2,1H3
• InChIKey: FFEGOWIZTBGNME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}({[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl})amine
• IUPAC传统名: {[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}({[2-(2-methylimidazol-1-yl)phenyl]methyl})amine
• 别名: 1-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.048748475
• LogD (pH = 7.4): 2.2842698
• Log P: 2.5600636
• 摩尔折射率: 114.0528 cm^3
• 极化性: 36.246414 Å^3
• 极化表面积: 81.91 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: 1
• Log P: 1.51
• LOG S: -1.93
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 6