N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-oxo-1,3-oxazolidine-4-carboxamide

• ChemBase编号: 369258
• 分子式: C14H18N2O4
• 平均质量: 278.30372
• 单一同位素质量: 278.12665707
• SMILES: C1(NC(=O)OC1)C(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: O=C1OCC(N1)C(=O)N(CCOc1ccc(cc1)C)C
• InChI: InChI=1S/C14H18N2O4/c1-10-3-5-11(6-4-10)19-8-7-16(2)13(17)12-9-20-14(18)15-12/h3-6,12H,7-9H2,1-2H3,(H,15,18)
• InChIKey: HJNRZMGYMUFHLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-oxo-1,3-oxazolidine-4-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-oxo-1,3-oxazolidine-4-carboxamide
• 别名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-oxo-1,3-oxazolidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.838434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1289738
• LogD (pH = 7.4): 1.12896
• Log P: 1.1289741
• 摩尔折射率: 72.0561 cm^3
• 极化性: 28.091818 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.19
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5