5-{2-[2-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 678095
• 分子式: C16H12F2N4O4
• 平均质量: 362.2876864
• 单一同位素质量: 362.08266132
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCn1c(ncc1)c1cc2OC(Oc2cc1)(F)F
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CCn1ccnc1c1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C16H12F2N4O4/c17-16(18)25-11-2-1-9(7-12(11)26-16)13-19-4-6-22(13)5-3-10-8-20-15(24)21-14(10)23/h1-2,4,6-8H,3,5H2,(H2,20,21,23,24)
• InChIKey: WHGJCWIHVRMVEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)imidazol-1-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.012211
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5990855
• LogD (pH = 7.4): 2.1642263
• Log P: 2.1859267
• 摩尔折射率: 91.4427 cm^3
• 极化性: 31.953081 Å^3
• 极化表面积: 94.48 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: 5
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.31
• 极化表面积: 102.0 Å^2
• 可自由旋转的化学键: 4