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

• ChemBase编号: 589119
• 分子式: C17H17ClN4O4
• 平均质量: 376.79428
• 单一同位素质量: 376.09383272
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1cc(no1)c1c(Cl)cccc1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCc1onc(c1)c1ccccc1Cl
• InChI: InChI=1S/C17H17ClN4O4/c1-21-14(16(24)22(2)17(21)25)8-15(23)19-9-10-7-13(20-26-10)11-5-3-4-6-12(11)18/h3-7,14H,8-9H2,1-2H3,(H,19,23)
• InChIKey: FRXAKSAVAOVCOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.867064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98695725
• LogD (pH = 7.4): 0.9869561
• Log P: 0.98695743
• 摩尔折射率: 93.5888 cm^3
• 极化性: 36.851833 Å^3
• 极化表面积: 95.75 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: 5
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.52
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 5