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

• ChemBase编号: 650895
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(N2CCOCC2)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N1CCOCC1
• InChI: InChI=1S/C18H17FN4O2/c19-15-4-1-13(2-5-15)11-16-21-18(25-22-16)14-3-6-17(20-12-14)23-7-9-24-10-8-23/h1-6,12H,7-11H2
• InChIKey: GFTOHQMBKAKIKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.535705
• LogD (pH = 7.4): 3.6114273
• Log P: 3.612488
• 摩尔折射率: 102.9981 cm^3
• 极化性: 34.329803 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.25
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4