N-[(5-fluoro-2-methylphenyl)methyl]-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 749201
• 分子式: C20H19FN2O4
• 平均质量: 370.3742632
• 单一同位素质量: 370.13288532
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)NCc1c(ccc(c1)F)C
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C20H19FN2O4/c1-13-6-7-15(21)8-14(13)10-22-20(24)18-11-27-19(23-18)12-26-17-5-3-4-16(9-17)25-2/h3-9,11H,10,12H2,1-2H3,(H,22,24)
• InChIKey: ZXKZNKUOIVUAFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-2-methylphenyl)methyl]-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(5-fluoro-2-methylphenyl)methyl]-2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• 别名: N-(5-fluoro-2-methylbenzyl)-2-[(3-methoxyphenoxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.169706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2381973
• LogD (pH = 7.4): 3.238191
• Log P: 3.2381973
• 摩尔折射率: 97.1067 cm^3
• 极化性: 36.694736 Å^3
• 极化表面积: 73.59 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: 1
• Log P: 3.97
• LOG S: -4.8
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6