3-(2H-1,3-benzodioxol-5-ylmethyl)-N-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2-oxazole-5-carboxamide

• ChemBase编号: 465272
• 分子式: C21H17F3N2O4
• 平均质量: 418.3658896
• 单一同位素质量: 418.11404169
• SMILES: c1(cc(no1)Cc1cc2c(OCO2)cc1)C(=O)NCCc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1onc(c1)Cc1ccc2c(c1)OCO2)NCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H17F3N2O4/c22-21(23,24)15-4-1-13(2-5-15)7-8-25-20(27)19-11-16(26-30-19)9-14-3-6-17-18(10-14)29-12-28-17/h1-6,10-11H,7-9,12H2,(H,25,27)
• InChIKey: UPJOXLBXKOCHPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2-oxazole-5-carboxamide
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-N-{2-[4-(trifluoromethyl)phenyl]ethyl}-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.43351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8120341
• LogD (pH = 7.4): 3.8119993
• Log P: 3.8120348
• 摩尔折射率: 101.7742 cm^3
• 极化性: 37.442307 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: 4.03
• LOG S: -6.37
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6