N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 827001
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: C1(=O)N(CC(=O)N(CCOc2cc(cc(c2)C)C)C)CCO1
• Canonical SMILES: CN(C(=O)CN1CCOC1=O)CCOc1cc(C)cc(c1)C
• InChI: InChI=1S/C16H22N2O4/c1-12-8-13(2)10-14(9-12)21-6-4-17(3)15(19)11-18-5-7-22-16(18)20/h8-10H,4-7,11H2,1-3H3
• InChIKey: XDKWEMJZEYYAGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.39926
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6541152
• LogD (pH = 7.4): 1.6541152
• Log P: 1.6541152
• 摩尔折射率: 82.2487 cm^3
• 极化性: 31.682844 Å^3
• 极化表面积: 59.08 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: 1.8
• LOG S: -2.97
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6