N-ethyl-N-[(2-fluorophenyl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 765049
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N(Cc1c(F)cccc1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1ccc(nc1)C)Cc1ccccc1F
• InChI: InChI=1S/C20H20FN3O3/c1-3-24(12-15-6-4-5-7-18(15)21)20(25)19-10-17(27-23-19)13-26-16-9-8-14(2)22-11-16/h4-11H,3,12-13H2,1-2H3
• InChIKey: MFXPJHTVVOFPPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(2-fluorophenyl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(2-fluorophenyl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-ethyl-N-(2-fluorobenzyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4374053
• LogD (pH = 7.4): 2.6426806
• Log P: 2.6461177
• 摩尔折射率: 98.9653 cm^3
• 极化性: 36.955856 Å^3

Provided by Chembridge

• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.29