{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl](propan-2-yl)amine

• ChemBase编号: 625702
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(nc(c(o1)C)CN(Cc1cn(nc1)C)C(C)C)c1cocc1
• Canonical SMILES: CC(N(Cc1nc(oc1C)c1cocc1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C17H22N4O2/c1-12(2)21(9-14-7-18-20(4)8-14)10-16-13(3)23-17(19-16)15-5-6-22-11-15/h5-8,11-12H,9-10H2,1-4H3
• InChIKey: JNRHJZNRARSFCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl](propan-2-yl)amine
• IUPAC传统名: {[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(isopropyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-{[2-(3-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5757683
• LogD (pH = 7.4): 2.0349815
• Log P: 2.2282991
• 摩尔折射率: 110.236 cm^3
• 极化性: 34.11566 Å^3
• 极化表面积: 60.23 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: 0
• Log P: 1.87
• LOG S: -2.54
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 5