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

• ChemBase编号: 359755
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C16H19N5O3/c1-12-4-2-3-5-13(12)10-21-11-14(18-19-21)15(22)17-6-7-20-8-9-24-16(20)23/h2-5,11H,6-10H2,1H3,(H,17,22)
• InChIKey: VAAHDXCNNOBYBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylphenyl)methyl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-methylphenyl)methyl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-methylbenzyl)-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: 11.706087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.411596
• LogD (pH = 7.4): 1.4115772
• Log P: 1.4115963
• 摩尔折射率: 98.5202 cm^3
• 极化性: 32.677895 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: 1.06
• LOG S: -3.33
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6