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

• ChemBase编号: 686890
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(nc(on1)CCN1OCCCC1)C1(c2ccc(cc2)F)COCC1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)c1noc(n1)CCN1CCCCO1
• InChI: InChI=1S/C18H22FN3O3/c19-15-5-3-14(4-6-15)18(8-12-23-13-18)17-20-16(25-21-17)7-10-22-9-1-2-11-24-22/h3-6H,1-2,7-13H2
• InChIKey: ZCMQQRBLXMBTQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}ethyl)-1,2-oxazinane
• IUPAC传统名: 2-(2-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}ethyl)-1,2-oxazinane
• 别名: 2-(2-{3-[3-(4-fluorophenyl)tetrahydrofuran-3-yl]-1,2,4-oxadiazol-5-yl}ethyl)-1,2-oxazinane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6193779
• LogD (pH = 7.4): 2.619468
• Log P: 2.6194692
• 摩尔折射率: 101.6633 cm^3
• 极化性: 34.46807 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.0
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5