N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 599478
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC(=O)CN1C(=O)OCC1)C
• Canonical SMILES: O=C(NC(c1nc2c([nH]1)ccc(c2)C)C)CN1CCOC1=O
• InChI: InChI=1S/C15H18N4O3/c1-9-3-4-11-12(7-9)18-14(17-11)10(2)16-13(20)8-19-5-6-22-15(19)21/h3-4,7,10H,5-6,8H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: JUGDKWAOLSYKBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.644966
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.68125033
• LogD (pH = 7.4): 0.92137665
• Log P: 0.92563015
• 摩尔折射率: 79.1026 cm^3
• 极化性: 31.687551 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: 1.12
• LOG S: -2.36
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4