2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(4-phenylbutyl)acetamide

• ChemBase编号: 855501
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCCCc1ccccc1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCCCc1ccccc1
• InChI: InChI=1S/C17H23N3O3/c1-19-14(16(22)20(2)17(19)23)12-15(21)18-11-7-6-10-13-8-4-3-5-9-13/h3-5,8-9,14H,6-7,10-12H2,1-2H3,(H,18,21)
• InChIKey: BTIUHYXVRHRTBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(4-phenylbutyl)acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(4-phenylbutyl)acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-(4-phenylbutyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.20543
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2430891
• LogD (pH = 7.4): 1.2430891
• Log P: 1.2430891
• 摩尔折射率: 86.6573 cm^3
• 极化性: 33.425896 Å^3
• 极化表面积: 69.72 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: 0.23
• LOG S: -3.02
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7