N-(2,3-dihydro-1H-inden-1-yl)-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 493548
• 分子式: C21H17F3N2O3
• 平均质量: 402.3664896
• 单一同位素质量: 402.11912707
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NC1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(F)(F)F)NC1CCc2c1cccc2
• InChI: InChI=1S/C21H17F3N2O3/c22-21(23,24)14-5-3-6-15(10-14)28-12-16-11-19(26-29-16)20(27)25-18-9-8-13-4-1-2-7-17(13)18/h1-7,10-11,18H,8-9,12H2,(H,25,27)
• InChIKey: AJZQHPSWWBWZHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.271447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.431307
• LogD (pH = 7.4): 4.4313016
• Log P: 4.431307
• 摩尔折射率: 100.2235 cm^3
• 极化性: 36.768814 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.84
• LOG S: -6.79
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5