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

• ChemBase编号: 495783
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C1(=O)N(CC(=O)NC(c2c(ccc(c2)C)C)c2cnccc2)CCO1
• Canonical SMILES: O=C(NC(c1cc(C)ccc1C)c1cccnc1)CN1CCOC1=O
• InChI: InChI=1S/C19H21N3O3/c1-13-5-6-14(2)16(10-13)18(15-4-3-7-20-11-15)21-17(23)12-22-8-9-25-19(22)24/h3-7,10-11,18H,8-9,12H2,1-2H3,(H,21,23)
• InChIKey: JFWNBQBCCIPLSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.728706
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0133216
• LogD (pH = 7.4): 2.0765438
• Log P: 2.0774305
• 摩尔折射率: 93.5383 cm^3
• 极化性: 35.982628 Å^3
• 极化表面积: 71.53 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: 1.81
• LOG S: -1.92
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5