[(1-ethyl-1H-imidazol-2-yl)methyl]({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine

• ChemBase编号: 461561
• 分子式: C17H20FN5O
• 平均质量: 329.3720032
• 单一同位素质量: 329.16518851
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(Cc1onc(n1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C17H20FN5O/c1-3-23-8-7-19-16(23)11-22(2)12-17-20-15(21-24-17)10-13-5-4-6-14(18)9-13/h4-9H,3,10-12H2,1-2H3
• InChIKey: PMHXBCSRJFEEKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl]({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl]({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.096979
• LogD (pH = 7.4): 2.6605282
• Log P: 2.6787627
• 摩尔折射率: 90.6462 cm^3
• 极化性: 33.53781 Å^3
• 极化表面积: 59.98 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: 1.45
• LOG S: -2.55
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6