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

• ChemBase编号: 541885
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n1c(noc1CN(Cc1n(ccn1)CCC)C)c1cnccc1
• Canonical SMILES: CCCn1ccnc1CN(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C16H20N6O/c1-3-8-22-9-7-18-14(22)11-21(2)12-15-19-16(20-23-15)13-5-4-6-17-10-13/h4-7,9-10H,3,8,11-12H2,1-2H3
• InChIKey: BXUUYKZKQHFPRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2047417
• LogD (pH = 7.4): 1.8085685
• Log P: 1.828456
• 摩尔折射率: 98.8617 cm^3
• 极化性: 33.723217 Å^3
• 极化表面积: 72.87 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: 0
• Log P: 2.58
• LOG S: -2.67
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 7