N-[(5-methylpyrazin-2-yl)methyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 650923
• 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)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N4O3/c1-11-6-23-13(7-22-11)8-24-17(26)15-9-28-16(25-15)10-27-14-4-2-3-12(5-14)18(19,20)21/h2-7,9H,8,10H2,1H3,(H,24,26)
• InChIKey: QWPGLAPQMOBBHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-[(5-methyl-2-pyrazinyl)methyl]-2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.038113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3950758
• LogD (pH = 7.4): 1.395082
• Log P: 1.3950909
• 摩尔折射率: 91.1151 cm^3
• 极化性: 33.94582 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 2.46
• LOG S: -5.39
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6