2-[3-(2-fluorophenoxy)azetidin-1-yl]-5-methylpyrimidine

• ChemBase编号: 373369
• 分子式: C14H14FN3O
• 平均质量: 259.2788632
• 单一同位素质量: 259.1120903
• SMILES: N1(c2ncc(cn2)C)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: Cc1cnc(nc1)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C14H14FN3O/c1-10-6-16-14(17-7-10)18-8-11(9-18)19-13-5-3-2-4-12(13)15/h2-7,11H,8-9H2,1H3
• InChIKey: GUKJRGDRYHIBHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-fluorophenoxy)azetidin-1-yl]-5-methylpyrimidine
• IUPAC传统名: 2-[3-(2-fluorophenoxy)azetidin-1-yl]-5-methylpyrimidine
• 别名: 2-[3-(2-fluorophenoxy)azetidin-1-yl]-5-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0236416
• LogD (pH = 7.4): 3.0249636
• Log P: 3.0249803
• 摩尔折射率: 70.6079 cm^3
• 极化性: 26.191244 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.5
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3