2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{3-[methyl(phenyl)amino]propyl}acetamide

• ChemBase编号: 405132
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCCN(c1ccccc1)C)C)C
• Canonical SMILES: CN(c1ccccc1)CCCNC(=O)CC1C(=O)N(C(=O)N1C)C
• InChI: InChI=1S/C17H24N4O3/c1-19(13-8-5-4-6-9-13)11-7-10-18-15(22)12-14-16(23)21(3)17(24)20(14)2/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,18,22)
• InChIKey: OUVLBGGVFIGFEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.20555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04238329
• LogD (pH = 7.4): 0.3058931
• Log P: 0.31054193
• 摩尔折射率: 91.4707 cm^3
• 极化性: 34.653828 Å^3
• 极化表面积: 72.96 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: 3
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.81
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7