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

• ChemBase编号: 478541
• 分子式: C14H16FN3O
• 平均质量: 261.2947432
• 单一同位素质量: 261.12774037
• SMILES: n1c(c[nH]c1C)CN1CC(C1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1CN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C14H16FN3O/c1-10-16-6-12(17-10)7-18-8-14(9-18)19-13-4-2-11(15)3-5-13/h2-6,14H,7-9H2,1H3,(H,16,17)
• InChIKey: YHCDSVPXDQMMBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48687276
• LogD (pH = 7.4): 1.5740036
• Log P: 1.6757028
• 摩尔折射率: 69.9438 cm^3
• 极化性: 27.007063 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 0.64
• LOG S: -0.65
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4