N-[(5-chloro-2-ethoxyphenyl)methyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methylacetamide

• ChemBase编号: 823797
• 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(Cc1c(ccc(c1)Cl)OCC)C)C)C
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)CC1N(C)C(=O)N(C1=O)C)C)Cl
• InChI: InChI=1S/C17H22ClN3O4/c1-5-25-14-7-6-12(18)8-11(14)10-19(2)15(22)9-13-16(23)21(4)17(24)20(13)3/h6-8,13H,5,9-10H2,1-4H3
• InChIKey: VKPJKYFMFWFRIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.182914
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.092148
• LogD (pH = 7.4): 1.092148
• Log P: 1.092148
• 摩尔折射率: 93.6136 cm^3
• 极化性: 36.11368 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.41
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6