N-(1,4-dioxan-2-ylmethyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 337819
• 分子式: C17H17F3N2O5
• 平均质量: 386.3224896
• 单一同位素质量: 386.10895631
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)NCC1OCCOC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1)C(F)(F)F)NCC1COCCO1
• InChI: InChI=1S/C17H17F3N2O5/c18-17(19,20)11-2-1-3-12(6-11)26-10-15-22-14(9-27-15)16(23)21-7-13-8-24-4-5-25-13/h1-3,6,9,13H,4-5,7-8,10H2,(H,21,23)
• InChIKey: BPZFETYIJLKREB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.1835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6874117
• LogD (pH = 7.4): 1.6874055
• Log P: 1.6874118
• 摩尔折射率: 86.5352 cm^3
• 极化性: 32.527443 Å^3
• 极化表面积: 82.82 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: 0.83
• LOG S: -2.73
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6