N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 400119
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCC1(C(C1)(C)C)c1ccccc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCC1(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C17H21N3O3/c1-16(2)10-17(16,12-6-4-3-5-7-12)11-19-13(21)9-20-14(22)8-18-15(20)23/h3-7H,8-11H2,1-2H3,(H,18,23)(H,19,21)
• InChIKey: PSQKKPJUDVIOJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• 别名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.233146
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5476206
• LogD (pH = 7.4): 0.5476144
• Log P: 0.54762065
• 摩尔折射率: 84.2051 cm^3
• 极化性: 32.778416 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.41
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5