N-[2-(4-chlorophenoxy)ethyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-ethylacetamide

• ChemBase编号: 522889
• 分子式: C17H22ClN3O4
• 平均质量: 367.82728
• 单一同位素质量: 367.12988388
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(CCOc1ccc(Cl)cc1)CC)C)C
• Canonical SMILES: CCN(C(=O)CC1C(=O)N(C(=O)N1C)C)CCOc1ccc(cc1)Cl
• InChI: InChI=1S/C17H22ClN3O4/c1-4-21(9-10-25-13-7-5-12(18)6-8-13)15(22)11-14-16(23)20(3)17(24)19(14)2/h5-8,14H,4,9-11H2,1-3H3
• InChIKey: QAYLZODOWAQDAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.181882
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1693957
• LogD (pH = 7.4): 1.1693957
• Log P: 1.1693958
• 摩尔折射率: 93.09 cm^3
• 极化性: 36.117466 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.61
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7