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

• ChemBase编号: 562209
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: C1(=O)N(CC(=O)N(C(c2cc(OC)ccc2)C)C)CCO1
• Canonical SMILES: COc1cccc(c1)C(N(C(=O)CN1CCOC1=O)C)C
• InChI: InChI=1S/C15H20N2O4/c1-11(12-5-4-6-13(9-12)20-3)16(2)14(18)10-17-7-8-21-15(17)19/h4-6,9,11H,7-8,10H2,1-3H3
• InChIKey: SYMGUYYJRYFYIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.344465
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9665997
• LogD (pH = 7.4): 0.9665997
• Log P: 0.9665997
• 摩尔折射率: 77.1087 cm^3
• 极化性: 29.993685 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 1.09
• LOG S: -2.26
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5