[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl][1-(2-fluorophenyl)propan-2-yl]amine

• ChemBase编号: 383846
• 分子式: C18H24FN3O
• 平均质量: 317.4010632
• 单一同位素质量: 317.19034062
• SMILES: n1c(noc1CNC(Cc1c(F)cccc1)C)C1CCCCC1
• Canonical SMILES: CC(Cc1ccccc1F)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C18H24FN3O/c1-13(11-15-9-5-6-10-16(15)19)20-12-17-21-18(22-23-17)14-7-3-2-4-8-14/h5-6,9-10,13-14,20H,2-4,7-8,11-12H2,1H3
• InChIKey: ICVWJSVKEKAKQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl][1-(2-fluorophenyl)propan-2-yl]amine
• IUPAC传统名: [(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl][1-(2-fluorophenyl)propan-2-yl]amine
• 别名: N-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-fluorophenyl)propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8266425
• LogD (pH = 7.4): 4.315808
• Log P: 4.5295677
• 摩尔折射率: 89.0785 cm^3
• 极化性: 33.748062 Å^3
• 极化表面积: 50.95 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: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -3.75
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 6