1-[(4-fluorophenyl)methyl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 721112
• 分子式: C15H16FN5O3
• 平均质量: 333.3176432
• 单一同位素质量: 333.12371762
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccc(cc1)F)NCCN1CCOC1=O
• InChI: InChI=1S/C15H16FN5O3/c16-12-3-1-11(2-4-12)9-21-10-13(18-19-21)14(22)17-5-6-20-7-8-24-15(20)23/h1-4,10H,5-9H2,(H,17,22)
• InChIKey: AELYAXJXXAVGHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-fluorobenzyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.706103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0408765
• LogD (pH = 7.4): 1.0408578
• Log P: 1.0408769
• 摩尔折射率: 93.6954 cm^3
• 极化性: 30.69229 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.76
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6