N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2-oxo-1,3-oxazolidine-4-carboxamide

• ChemBase编号: 416953
• 分子式: C14H15FN4O3
• 平均质量: 306.2923032
• 单一同位素质量: 306.11281858
• SMILES: C1(NC(=O)OC1)C(=O)N(CCc1nc2c([nH]1)ccc(c2)F)C
• Canonical SMILES: O=C1OCC(N1)C(=O)N(CCc1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C14H15FN4O3/c1-19(13(20)11-7-22-14(21)18-11)5-4-12-16-9-3-2-8(15)6-10(9)17-12/h2-3,6,11H,4-5,7H2,1H3,(H,16,17)(H,18,21)
• InChIKey: FHFPZRKIISCIKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2-oxo-1,3-oxazolidine-4-carboxamide
• IUPAC传统名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2-oxo-1,3-oxazolidine-4-carboxamide
• 别名: N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-N-methyl-2-oxo-1,3-oxazolidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.44874
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.20506372
• LogD (pH = 7.4): 0.4311757
• Log P: 0.43511546
• 摩尔折射率: 74.2286 cm^3
• 极化性: 29.654348 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -1.9
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4