N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-2-oxo-1,3-oxazolidine-4-carboxamide

• ChemBase编号: 595796
• 分子式: C17H15F2N3O4
• 平均质量: 363.3155064
• 单一同位素质量: 363.10306242
• SMILES: N1C(C(=O)NCc2c(Oc3c(c(c(cc3)C)F)F)nccc2)COC1=O
• Canonical SMILES: Cc1ccc(c(c1F)F)Oc1ncccc1CNC(=O)C1COC(=O)N1
• InChI: InChI=1S/C17H15F2N3O4/c1-9-4-5-12(14(19)13(9)18)26-16-10(3-2-6-20-16)7-21-15(23)11-8-25-17(24)22-11/h2-6,11H,7-8H2,1H3,(H,21,23)(H,22,24)
• InChIKey: BMPZFQLATQUAEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.705437
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1481411
• LogD (pH = 7.4): 2.1480067
• Log P: 2.1481977
• 摩尔折射率: 86.05 cm^3
• 极化性: 32.672928 Å^3
• 极化表面积: 89.55 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: 5
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.73
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 5