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

• ChemBase编号: 781478
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n1c(noc1CN(Cc1n(ccn1)C)C(C)C)c1ncccc1
• Canonical SMILES: CC(N(Cc1nccn1C)Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C16H20N6O/c1-12(2)22(10-14-18-8-9-21(14)3)11-15-19-16(20-23-15)13-6-4-5-7-17-13/h4-9,12H,10-11H2,1-3H3
• InChIKey: WBPFQKGDFZENEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl){[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: isopropyl[(1-methylimidazol-2-yl)methyl]{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-2-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3956397
• LogD (pH = 7.4): 2.106334
• Log P: 2.1328547
• 摩尔折射率: 98.3845 cm^3
• 极化性: 33.73153 Å^3
• 极化表面积: 72.87 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: 7
• 质子供体: 0
• Log P: 0.68
• LOG S: -1.36
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5