N-[3-(propan-2-yloxy)propyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 449359
• 分子式: C18H21F3N2O4
• 平均质量: 386.3655496
• 单一同位素质量: 386.14534182
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNC(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H21F3N2O4/c1-12(2)25-8-4-7-22-17(24)16-10-15(27-23-16)11-26-14-6-3-5-13(9-14)18(19,20)21/h3,5-6,9-10,12H,4,7-8,11H2,1-2H3,(H,22,24)
• InChIKey: TXSKFDRRRPBAKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(propan-2-yloxy)propyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(3-isopropoxypropyl)-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-(3-isopropoxypropyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.179497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9489765
• LogD (pH = 7.4): 2.94897
• Log P: 2.9489765
• 摩尔折射率: 93.1064 cm^3
• 极化性: 34.253185 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.98
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 8