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

• ChemBase编号: 337340
• 分子式: C16H15F3N2O4
• 平均质量: 356.2965096
• 单一同位素质量: 356.09839163
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NC1CCOC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(F)(F)F)NC1COCC1
• InChI: InChI=1S/C16H15F3N2O4/c17-16(18,19)10-2-1-3-12(6-10)24-9-13-7-14(21-25-13)15(22)20-11-4-5-23-8-11/h1-3,6-7,11H,4-5,8-9H2,(H,20,22)
• InChIKey: VBZXFMPNJMDOAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.274085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0638356
• LogD (pH = 7.4): 2.0638306
• Log P: 2.0638356
• 摩尔折射率: 81.6402 cm^3
• 极化性: 29.952112 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.63
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5