4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 833039
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: N1(C(=O)c2nc(=O)[nH]c(c2)CC(C)C)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)N1CC(C1)Oc1ccccc1F)C
• InChI: InChI=1S/C18H20FN3O3/c1-11(2)7-12-8-15(21-18(24)20-12)17(23)22-9-13(10-22)25-16-6-4-3-5-14(16)19/h3-6,8,11,13H,7,9-10H2,1-2H3,(H,20,21,24)
• InChIKey: NDAVSKKTVYFCAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one
• 别名: 4-{[3-(2-fluorophenoxy)azetidin-1-yl]carbonyl}-6-isobutylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.627789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.34082
• LogD (pH = 7.4): 2.3385792
• Log P: 2.340849
• 摩尔折射率: 90.9283 cm^3
• 极化性: 34.275303 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.15
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5