N-[(2,3-difluorophenyl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 425935
• 分子式: C19H13F5N2O3
• 平均质量: 412.310136
• 单一同位素质量: 412.08463339
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NCc1c(c(F)ccc1)F
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(F)(F)F)NCc1cccc(c1F)F
• InChI: InChI=1S/C19H13F5N2O3/c20-15-6-1-3-11(17(15)21)9-25-18(27)16-8-14(29-26-16)10-28-13-5-2-4-12(7-13)19(22,23)24/h1-8H,9-10H2,(H,25,27)
• InChIKey: DUZODIPUTXOZBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.043638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1724863
• LogD (pH = 7.4): 4.1724777
• Log P: 4.1724863
• 摩尔折射率: 93.0755 cm^3
• 极化性: 33.508656 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 4.65
• LOG S: -7.46
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6