2-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]acetamide

• ChemBase编号: 531015
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: N1C(=O)NC(C1=O)CC(=O)N(CCOc1c(c(ccc1C)C)C)C
• Canonical SMILES: O=C1NC(C(=O)N1)CC(=O)N(CCOc1c(C)ccc(c1C)C)C
• InChI: InChI=1S/C17H23N3O4/c1-10-5-6-11(2)15(12(10)3)24-8-7-20(4)14(21)9-13-16(22)19-17(23)18-13/h5-6,13H,7-9H2,1-4H3,(H2,18,19,22,23)
• InChIKey: YCRJKNAFXMNPFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]acetamide
• 别名: 2-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.626073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3014231
• LogD (pH = 7.4): 1.2989117
• Log P: 1.3014551
• 摩尔折射率: 88.8668 cm^3
• 极化性: 33.98337 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 1.84
• LOG S: -3.2
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6