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

• ChemBase编号: 350588
• 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(N2OCCCC2)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N1CCCCO1
• InChI: InChI=1S/C18H17FN4O2/c19-15-6-3-13(4-7-15)11-16-21-18(25-22-16)14-5-8-17(20-12-14)23-9-1-2-10-24-23/h3-8,12H,1-2,9-11H2
• InChIKey: MPOHDMPENVDVOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1664157
• LogD (pH = 7.4): 4.1675224
• Log P: 4.1675363
• 摩尔折射率: 112.3108 cm^3
• 极化性: 34.325108 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: 2.97
• LOG S: -4.49
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4