N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 756626
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: C1(=O)N(CC(=O)NCc2c(Oc3c(cccc3C)C)nccc2)CCO1
• Canonical SMILES: O=C(CN1CCOC1=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C19H21N3O4/c1-13-5-3-6-14(2)17(13)26-18-15(7-4-8-20-18)11-21-16(23)12-22-9-10-25-19(22)24/h3-8H,9-12H2,1-2H3,(H,21,23)
• InChIKey: VYTMPOOMQWFBIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.767153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.38787
• LogD (pH = 7.4): 2.3879342
• Log P: 2.387935
• 摩尔折射率: 95.8098 cm^3
• 极化性: 36.745674 Å^3
• 极化表面积: 80.76 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: 1
• Log P: 2.62
• LOG S: -3.48
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6