N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide

• ChemBase编号: 457289
• 分子式: C15H17ClFN3O3
• 平均质量: 341.7651832
• 单一同位素质量: 341.09424732
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCc1c(Cl)cccc1F)C)C
• Canonical SMILES: O=C(CC1C(=O)N(C(=O)N1C)C)NCCc1c(F)cccc1Cl
• InChI: InChI=1S/C15H17ClFN3O3/c1-19-12(14(22)20(2)15(19)23)8-13(21)18-7-6-9-10(16)4-3-5-11(9)17/h3-5,12H,6-8H2,1-2H3,(H,18,21)
• InChIKey: LKAVKCIZASYODS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.867184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1006984
• LogD (pH = 7.4): 1.1006982
• Log P: 1.1006984
• 摩尔折射率: 82.4765 cm^3
• 极化性: 31.51791 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.82
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5