2-(2-chloro-4-fluorophenyl)-N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]acetamide

• ChemBase编号: 552823
• 分子式: C13H11ClFN3O3
• 平均质量: 311.6961432
• 单一同位素质量: 311.04729713
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CNC(=O)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: O=C(Cc1ccc(cc1Cl)F)NCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C13H11ClFN3O3/c14-10-4-9(15)2-1-7(10)3-11(19)16-5-8-6-17-13(21)18-12(8)20/h1-2,4,6H,3,5H2,(H,16,19)(H2,17,18,20,21)
• InChIKey: YYEWJCVMVULKAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]acetamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-N-[(2,4-dioxo-1,3-dihydropyrimidin-5-yl)methyl]acetamide
• 别名: 2-(2-chloro-4-fluorophenyl)-N-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.4405365
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.55249035
• LogD (pH = 7.4): 0.5486467
• Log P: 0.5525396
• 摩尔折射率: 72.9455 cm^3
• 极化性: 27.633286 Å^3
• 极化表面积: 87.3 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: 3
• 质子供体: 3
• Log P: 0.41
• LOG S: -1.82
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 4