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

• ChemBase编号: 362801
• 分子式: C16H16FN3O4
• 平均质量: 333.3143432
• 单一同位素质量: 333.11248423
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(C1)Oc1c(F)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1F)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H16FN3O4/c1-10-6-20(16(23)18-15(10)22)9-14(21)19-7-11(8-19)24-13-5-3-2-4-12(13)17/h2-6,11H,7-9H2,1H3,(H,18,22,23)
• InChIKey: DLJUFWYIZAKUDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5573085
• LogD (pH = 7.4): 0.5562484
• Log P: 0.557322
• 摩尔折射率: 81.3931 cm^3
• 极化性: 31.167221 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.06
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 4