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

• ChemBase编号: 689231
• 分子式: C14H16FN3O2
• 平均质量: 277.2941432
• 单一同位素质量: 277.12265499
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCOCC1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN1CCOCC1
• InChI: InChI=1S/C14H16FN3O2/c15-12-3-1-2-11(8-12)9-13-16-14(20-17-13)10-18-4-6-19-7-5-18/h1-3,8H,4-7,9-10H2
• InChIKey: UQHXLKUHLJWJRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9778036
• LogD (pH = 7.4): 2.0632932
• Log P: 2.0644996
• 摩尔折射率: 73.181 cm^3
• 极化性: 27.209394 Å^3
• 极化表面积: 51.39 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: 1.45
• LOG S: -0.83
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4