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

• ChemBase编号: 534863
• 分子式: C16H13F2N3O4
• 平均质量: 349.2889264
• 单一同位素质量: 349.08741235
• SMILES: N1C(C(=O)NCc2c(Oc3cc(c(cc3)F)F)nccc2)COC1=O
• Canonical SMILES: O=C1OCC(N1)C(=O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H13F2N3O4/c17-11-4-3-10(6-12(11)18)25-15-9(2-1-5-19-15)7-20-14(22)13-8-24-16(23)21-13/h1-6,13H,7-8H2,(H,20,22)(H,21,23)
• InChIKey: GLTMWRJIIVFHMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.947901
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.63471
• LogD (pH = 7.4): 1.6346664
• Log P: 1.6347762
• 摩尔折射率: 81.0088 cm^3
• 极化性: 30.928532 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: 0.85
• LOG S: -2.47
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 5