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

• ChemBase编号: 471666
• 分子式: C16H14FN3O4
• 平均质量: 331.2984632
• 单一同位素质量: 331.09683416
• SMILES: N1C(C(=O)NCc2c(Oc3c(F)cccc3)nccc2)COC1=O
• Canonical SMILES: O=C1OCC(N1)C(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C16H14FN3O4/c17-11-5-1-2-6-13(11)24-15-10(4-3-7-18-15)8-19-14(21)12-9-23-16(22)20-12/h1-7,12H,8-9H2,(H,19,21)(H,20,22)
• InChIKey: ICNVGFBNFWQELU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.816692
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4920179
• LogD (pH = 7.4): 1.4919263
• Log P: 1.4920744
• 摩尔折射率: 80.7924 cm^3
• 极化性: 31.138725 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: 0.48
• LOG S: -2.03
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 5