1-[3-(3-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}phenoxy)propyl]-1H-imidazole

• ChemBase编号: 851782
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: N1(C(CC1)c1ccc(cc1)F)Cc1cc(OCCCn2cncc2)ccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCN1Cc1cccc(c1)OCCCn1cncc1
• InChI: InChI=1S/C22H24FN3O/c23-20-7-5-19(6-8-20)22-9-12-26(22)16-18-3-1-4-21(15-18)27-14-2-11-25-13-10-24-17-25/h1,3-8,10,13,15,17,22H,2,9,11-12,14,16H2
• InChIKey: QRUYLCDMYBPFHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}phenoxy)propyl]-1H-imidazole
• IUPAC传统名: 1-[3-(3-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}phenoxy)propyl]imidazole
• 别名: 1-[3-(3-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}phenoxy)propyl]-1H-imidazole

理论计算性质

JChem

• 摩尔折射率: 105.2654 cm^3
• 极化性: 40.257114 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1413306
• LogD (pH = 7.4): 3.1847892
• Log P: 3.5392349

Provided by Chembridge

• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.25