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

• ChemBase编号: 458728
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C18H22FN5O/c1-13(2)24(11-17-20-7-8-23(17)3)12-18-21-16(22-25-18)10-14-5-4-6-15(19)9-14/h4-9,13H,10-12H2,1-3H3
• InChIKey: XYVQOCAVWASMGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4531584
• LogD (pH = 7.4): 3.0681634
• Log P: 3.0892572
• 摩尔折射率: 95.065 cm^3
• 极化性: 35.37191 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: 1.76
• LOG S: -2.52
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6