2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[(2-methylphenyl)methyl]-N-(2-methylpropyl)acetamide

• ChemBase编号: 470980
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(Cc1c(C)cccc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)CN1C(=O)OC(C1=O)(C)C)Cc1ccccc1C)C
• InChI: InChI=1S/C19H26N2O4/c1-13(2)10-20(11-15-9-7-6-8-14(15)3)16(22)12-21-17(23)19(4,5)25-18(21)24/h6-9,13H,10-12H2,1-5H3
• InChIKey: OMSXMWUXROMOJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[(2-methylphenyl)methyl]-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[(2-methylphenyl)methyl]-N-(2-methylpropyl)acetamide
• 别名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-isobutyl-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.042019
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1047368
• LogD (pH = 7.4): 3.1047368
• Log P: 3.1047368
• 摩尔折射率: 94.2984 cm^3
• 极化性: 36.66164 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 3.4
• LOG S: -4.63
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6