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

• ChemBase编号: 593913
• 分子式: C16H15F2N5O4
• 平均质量: 379.3182064
• 单一同位素质量: 379.10921043
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1nc(c2c(F)cccc2F)on1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCc1noc(n1)c1c(F)cccc1F
• InChI: InChI=1S/C16H15F2N5O4/c1-22-10(15(25)23(2)16(22)26)6-12(24)19-7-11-20-14(27-21-11)13-8(17)4-3-5-9(13)18/h3-5,10H,6-7H2,1-2H3,(H,19,24)
• InChIKey: DGYBDPWLCNBISY-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}-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.6704645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8778585
• LogD (pH = 7.4): 0.8778375
• Log P: 0.87785876
• 摩尔折射率: 98.3615 cm^3
• 极化性: 33.036846 Å^3
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.41
• LOG S: -2.07
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 5