N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 344587
• 分子式: C16H16F3N5O3
• 平均质量: 383.3251496
• 单一同位素质量: 383.12052406
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N5O3/c17-16(18,19)12-3-1-2-11(8-12)9-24-10-13(21-22-24)14(25)20-4-5-23-6-7-27-15(23)26/h1-3,8,10H,4-7,9H2,(H,20,25)
• InChIKey: WKSQQPOJIKMBLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-[3-(trifluoromethyl)benzyl]-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): 1.776023
• LogD (pH = 7.4): 1.7760043
• Log P: 1.7760234
• 摩尔折射率: 99.4527 cm^3
• 极化性: 32.23412 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -4.64
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6