N-[(2-aminopyridin-3-yl)methyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 585270
• 分子式: C18H15F3N4O3
• 平均质量: 392.3319096
• 单一同位素质量: 392.10962502
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)NCc1c(nccc1)N
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1)C(F)(F)F)NCc1cccnc1N
• InChI: InChI=1S/C18H15F3N4O3/c19-18(20,21)12-4-1-5-13(7-12)27-10-15-25-14(9-28-15)17(26)24-8-11-3-2-6-23-16(11)22/h1-7,9H,8,10H2,(H2,22,23)(H,24,26)
• InChIKey: VQJKFIFRDDJGSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.151757
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2054179
• LogD (pH = 7.4): 2.108679
• Log P: 2.165453
• 摩尔折射率: 94.2166 cm^3
• 极化性: 34.188637 Å^3
• 极化表面积: 103.27 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: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.44
• 极化表面积: 103.27 Å^2
• 可自由旋转的化学键: 6