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

• ChemBase编号: 361509
• 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)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(F)(F)F)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H17F3N2O3/c22-21(23,24)15-6-3-7-17(10-15)28-12-18-11-19(26-29-18)20(27)25-16-8-13-4-1-2-5-14(13)9-16/h1-7,10-11,16H,8-9,12H2,(H,25,27)
• InChIKey: VZCPOKMFCDRZIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.294065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.275399
• LogD (pH = 7.4): 4.2753944
• Log P: 4.275399
• 摩尔折射率: 100.3775 cm^3
• 极化性: 36.77091 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: 4.44
• LOG S: -6.97
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5