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

• ChemBase编号: 382518
• 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(CCCOc1c(Cl)cccc1)C)C)C
• Canonical SMILES: O=C(N(CCCOc1ccccc1Cl)C)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C17H22ClN3O4/c1-19(9-6-10-25-14-8-5-4-7-12(14)18)15(22)11-13-16(23)21(3)17(24)20(13)2/h4-5,7-8,13H,6,9-11H2,1-3H3
• InChIKey: GUSKONAFIRILAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.190887
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8725475
• LogD (pH = 7.4): 0.87254745
• Log P: 0.8725475
• 摩尔折射率: 93.2068 cm^3
• 极化性: 36.142956 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: 0.51
• LOG S: -2.32
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7