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

• ChemBase编号: 332999
• 分子式: C18H15F3N4O3
• 平均质量: 392.3319096
• 单一同位素质量: 392.10962502
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N4O3/c1-11-7-23-13(8-22-11)9-24-17(26)16-6-15(28-25-16)10-27-14-4-2-3-12(5-14)18(19,20)21/h2-8H,9-10H2,1H3,(H,24,26)
• InChIKey: WFVUQSJTFJLWGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.005313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6645644
• LogD (pH = 7.4): 1.66457
• Log P: 1.6645796
• 摩尔折射率: 92.3982 cm^3
• 极化性: 33.94975 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: 2.48
• LOG S: -5.81
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6