N-cyclopropyl-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 526571
• 分子式: C15H13F3N2O3
• 平均质量: 326.2705296
• 单一同位素质量: 326.08782695
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1)C(F)(F)F)NC1CC1
• InChI: InChI=1S/C15H13F3N2O3/c16-15(17,18)9-2-1-3-11(6-9)22-8-13-20-12(7-23-13)14(21)19-10-4-5-10/h1-3,6-7,10H,4-5,8H2,(H,19,21)
• InChIKey: ORBZYESQVQCNAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-cyclopropyl-2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.336835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3586853
• LogD (pH = 7.4): 2.3586807
• Log P: 2.3586853
• 摩尔折射率: 73.9582 cm^3
• 极化性: 27.369085 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: 2.8
• LOG S: -4.72
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5