5-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 476442
• 分子式: C15H14FN3O3
• 平均质量: 303.2883632
• 单一同位素质量: 303.10191954
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C15H14FN3O3/c16-11-3-1-9(2-4-11)12-5-6-19(12)13(20)7-10-8-17-15(22)18-14(10)21/h1-4,8,12H,5-7H2,(H2,17,18,21,22)
• InChIKey: UWBVOIZCXQDZJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.673478
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.12034402
• LogD (pH = 7.4): 0.11809166
• Log P: 0.120372824
• 摩尔折射率: 75.604 cm^3
• 极化性: 28.60708 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 0.97
• LOG S: -2.24
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 3