2-(4-methoxyphenoxymethyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 847564
• 分子式: C19H16F3N3O4
• 平均质量: 407.3432496
• 单一同位素质量: 407.10929067
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C19H16F3N3O4/c1-27-12-5-7-13(8-6-12)28-11-16-24-15(10-29-16)18(26)25-17(19(20,21)22)14-4-2-3-9-23-14/h2-10,17H,11H2,1H3,(H,25,26)
• InChIKey: AVUZYMFJNPUOEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenoxymethyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(4-methoxyphenoxymethyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-methoxyphenoxy)methyl]-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.238017
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6040428
• LogD (pH = 7.4): 2.5610466
• Log P: 2.612926
• 摩尔折射率: 94.3654 cm^3
• 极化性: 35.591385 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.77
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6