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

• ChemBase编号: 422600
• 分子式: C20H19FN2O3S
• 平均质量: 386.4398632
• 单一同位素质量: 386.1100417
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NCc1c(ccc(c1)F)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C20H19FN2O3S/c1-13-7-8-15(21)9-14(13)11-22-20(24)17-10-16(26-23-17)12-25-18-5-3-4-6-19(18)27-2/h3-10H,11-12H2,1-2H3,(H,22,24)
• InChIKey: UOQQCMJJQBJINS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-2-methylphenyl)methyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-fluoro-2-methylphenyl)methyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-(5-fluoro-2-methylbenzyl)-5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.136702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2935743
• LogD (pH = 7.4): 4.293567
• Log P: 4.2935743
• 摩尔折射率: 104.6855 cm^3
• 极化性: 39.041172 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 4.09
• LOG S: -6.29
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6