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

• ChemBase编号: 666305
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(Cc1c(C)cccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccc1C)CC1CCCO1)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C20H26N2O5/c1-14-7-4-5-8-15(14)11-21(12-16-9-6-10-26-16)17(23)13-22-18(24)20(2,3)27-19(22)25/h4-5,7-8,16H,6,9-13H2,1-3H3
• InChIKey: UHGURUNWYUVRCJ-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-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-(2-methylbenzyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.018946
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2790227
• LogD (pH = 7.4): 2.2790227
• Log P: 2.2790227
• 摩尔折射率: 98.8089 cm^3
• 极化性: 38.496475 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.68
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6