1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-4-(oxolan-3-yl)-1H-1,2,3-triazole

• ChemBase编号: 669190
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: n1nc(cn1CC1(c2cc(F)ccc2)CCOCC1)C1COCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)Cn1nnc(c1)C1COCC1
• InChI: InChI=1S/C18H22FN3O2/c19-16-3-1-2-15(10-16)18(5-8-23-9-6-18)13-22-11-17(20-21-22)14-4-7-24-12-14/h1-3,10-11,14H,4-9,12-13H2
• InChIKey: XNKKPFQHTGNDCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-4-(oxolan-3-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-4-(oxolan-3-yl)-1,2,3-triazole
• 别名: 1-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.360235
• LogD (pH = 7.4): 2.3602383
• Log P: 2.3602383
• 摩尔折射率: 99.9086 cm^3
• 极化性: 33.658176 Å^3
• 极化表面积: 49.17 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: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.94
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 4