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

• ChemBase编号: 456757
• 分子式: C16H16FN5O4
• 平均质量: 361.3277432
• 单一同位素质量: 361.11863224
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1nc(no1)c1ccc(cc1)F)C)C
• Canonical SMILES: CN1C(=O)N(C(=O)C1CC(=O)NCc1onc(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C16H16FN5O4/c1-21-11(15(24)22(2)16(21)25)7-12(23)18-8-13-19-14(20-26-13)9-3-5-10(17)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,18,23)
• InChIKey: PBUQOCWVPWNFEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-{[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.999996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.73088795
• LogD (pH = 7.4): 0.7308781
• Log P: 0.7308881
• 摩尔折射率: 98.2709 cm^3
• 极化性: 33.210556 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: -0.17
• LOG S: -3.0
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 5