N-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-N-methylcyclohexanamine

• ChemBase编号: 584168
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(C1CCCCC1)C
• Canonical SMILES: CN(C1CCCCC1)Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H22FN3O/c1-21(15-8-3-2-4-9-15)12-17-19-16(20-22-17)11-13-6-5-7-14(18)10-13/h5-7,10,15H,2-4,8-9,11-12H2,1H3
• InChIKey: VKFHXUUZYLCVAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-N-methylcyclohexanamine
• IUPAC传统名: N-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-N-methylcyclohexanamine
• 别名: N-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylcyclohexanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8620621
• LogD (pH = 7.4): 3.574409
• Log P: 4.0535927
• 摩尔折射率: 85.1207 cm^3
• 极化性: 31.982527 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.04
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5