N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 515199
• 分子式: C16H13F2N5O4
• 平均质量: 377.3023264
• 单一同位素质量: 377.09356036
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1nc(c2c(F)cccc2F)on1)C
• Canonical SMILES: Fc1cccc(c1c1onc(n1)CNC(=O)c1cc(=O)n(c(=O)n1C)C)F
• InChI: InChI=1S/C16H13F2N5O4/c1-22-10(6-12(24)23(2)16(22)26)14(25)19-7-11-20-15(27-21-11)13-8(17)4-3-5-9(13)18/h3-6H,7H2,1-2H3,(H,19,25)
• InChIKey: JUPRNQGHUFLJMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.692681
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2385406
• LogD (pH = 7.4): 1.2385207
• Log P: 1.238541
• 摩尔折射率: 100.0607 cm^3
• 极化性: 32.78281 Å^3
• 极化表面积: 108.64 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: 6
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.43
• 极化表面积: 112.02 Å^2
• 可自由旋转的化学键: 4