5-ethyl-N-(2-{[(2-fluorophenyl)methyl]sulfanyl}phenyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 767687
• 分子式: C19H17FN2O2S
• 平均质量: 356.4138832
• 单一同位素质量: 356.09947701
• SMILES: c1(C(=O)Nc2c(SCc3c(F)cccc3)cccc2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)Nc1ccccc1SCc1ccccc1F
• InChI: InChI=1S/C19H17FN2O2S/c1-2-16-18(21-12-24-16)19(23)22-15-9-5-6-10-17(15)25-11-13-7-3-4-8-14(13)20/h3-10,12H,2,11H2,1H3,(H,22,23)
• InChIKey: OTCXYILVNYGHCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-(2-{[(2-fluorophenyl)methyl]sulfanyl}phenyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-ethyl-N-(2-{[(2-fluorophenyl)methyl]sulfanyl}phenyl)-1,3-oxazole-4-carboxamide
• 别名: 5-ethyl-N-{2-[(2-fluorobenzyl)thio]phenyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.845149
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5065517
• LogD (pH = 7.4): 4.5050926
• Log P: 4.5065703
• 摩尔折射率: 99.2397 cm^3
• 极化性: 36.681286 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.17
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6