N-(2H-1,3-benzodioxol-5-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 424136
• 分子式: C20H15F3N2O5
• 平均质量: 420.3387096
• 单一同位素质量: 420.09330625
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(F)(F)F)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H15F3N2O5/c21-20(22,23)13-2-1-3-14(7-13)27-10-15-8-16(25-30-15)19(26)24-9-12-4-5-17-18(6-12)29-11-28-17/h1-8H,9-11H2,(H,24,26)
• InChIKey: AFQHOSJHSUSJGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 4.0
• LOG S: -5.6
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6

JChem

• LogD (pH = 5.5): 3.510316
• LogD (pH = 7.4): 3.5103092
• Log P: 3.510316
• 摩尔折射率: 98.4096 cm^3
• 极化性: 36.45169 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
• Acid pKa: 12.155694
• 质子受体: 5
• 质子供体: 1