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

• ChemBase编号: 787152
• 分子式: C15H16ClN5O3
• 平均质量: 349.77224
• 单一同位素质量: 349.09416708
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C15H16ClN5O3/c16-12-4-2-1-3-11(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: HEYGCJBNACIGLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-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: 11.706015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5022192
• LogD (pH = 7.4): 1.5022006
• Log P: 1.5022196
• 摩尔折射率: 98.2838 cm^3
• 极化性: 32.860832 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: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.51
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6