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

• ChemBase编号: 444594
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(nc(on1)CNC(Cn1cncc1)C(C)C)c1occc1
• Canonical SMILES: CC(C(Cn1cncc1)NCc1onc(n1)c1ccco1)C
• InChI: InChI=1S/C15H19N5O2/c1-11(2)12(9-20-6-5-16-10-20)17-8-14-18-15(19-22-14)13-4-3-7-21-13/h3-7,10-12,17H,8-9H2,1-2H3
• InChIKey: QVTOUKGFAWFFBR-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}[1-(1H-imidazol-1-yl)-3-methylbutan-2-yl]amine
• IUPAC传统名: {[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}[1-(imidazol-1-yl)-3-methylbutan-2-yl]amine
• 别名: N-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(1H-imidazol-1-yl)-3-methylbutan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29564527
• LogD (pH = 7.4): 1.6620536
• Log P: 2.0241122
• 摩尔折射率: 92.406 cm^3
• 极化性: 31.518126 Å^3
• 极化表面积: 81.91 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: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -1.68
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 7