5-[2-fluoro-6-(propan-2-yloxy)phenyl]-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 511066
• 分子式: C14H15FN2O3
• 平均质量: 278.2789032
• 单一同位素质量: 278.10667057
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)c1c(OC(C)C)cccc1F
• Canonical SMILES: CC(Oc1cccc(c1c1c(C)[nH]c(=O)[nH]c1=O)F)C
• InChI: InChI=1S/C14H15FN2O3/c1-7(2)20-10-6-4-5-9(15)12(10)11-8(3)16-14(19)17-13(11)18/h4-7H,1-3H3,(H2,16,17,18,19)
• InChIKey: CPHOXWOGSXYHOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-fluoro-6-(propan-2-yloxy)phenyl]-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-fluoro-6-isopropoxyphenyl)-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-(2-fluoro-6-isopropoxyphenyl)-6-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 极化性: 26.987337 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.656804
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7732532
• LogD (pH = 7.4): 1.770913
• Log P: 1.7732831
• 摩尔折射率: 72.0875 cm^3

Provided by Chembridge

• 极化表面积: 74.95 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 3.07
• LOG S: -3.85