2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(3,4-dimethylphenyl)ethyl]acetamide

• ChemBase编号: 435933
• 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)NCCc1cc(c(cc1)C)C)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCc1ccc(c(c1)C)C
• InChI: InChI=1S/C17H23N3O3/c1-11-5-6-13(9-12(11)2)7-8-18-15(21)10-14-16(22)20(4)17(23)19(14)3/h5-6,9,14H,7-8,10H2,1-4H3,(H,18,21)
• InChIKey: WTSGLVSKILDPBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.204702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3807945
• LogD (pH = 7.4): 1.3807945
• Log P: 1.3807945
• 摩尔折射率: 87.5377 cm^3
• 极化性: 33.348484 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.64
• LOG S: -2.92
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5