N-[(3-methyloxetan-3-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 663427
• 分子式: C17H17F3N2O4
• 平均质量: 370.3230896
• 单一同位素质量: 370.11404169
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NCC1(COC1)C
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(F)(F)F)NCC1(C)COC1
• InChI: InChI=1S/C17H17F3N2O4/c1-16(9-24-10-16)8-21-15(23)14-6-13(26-22-14)7-25-12-4-2-3-11(5-12)17(18,19)20/h2-6H,7-10H2,1H3,(H,21,23)
• InChIKey: RUSKIJFDAVPVHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.171907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3850746
• LogD (pH = 7.4): 2.3850682
• Log P: 2.3850746
• 摩尔折射率: 86.2117 cm^3
• 极化性: 31.753662 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -4.51
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6