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

• ChemBase编号: 636988
• 分子式: C15H17FN2O2S
• 平均质量: 308.3710832
• 单一同位素质量: 308.09947701
• SMILES: c1(onc(c1)C)C(=O)NCCCSCc1c(F)cccc1
• Canonical SMILES: Cc1noc(c1)C(=O)NCCCSCc1ccccc1F
• InChI: InChI=1S/C15H17FN2O2S/c1-11-9-14(20-18-11)15(19)17-7-4-8-21-10-12-5-2-3-6-13(12)16/h2-3,5-6,9H,4,7-8,10H2,1H3,(H,17,19)
• InChIKey: OBUJPYBINQVAIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.474827
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2351108
• LogD (pH = 7.4): 2.23508
• Log P: 2.2351122
• 摩尔折射率: 82.6596 cm^3
• 极化性: 30.645407 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.01
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 7