3-[(4-fluorophenyl)methyl]-N-[2-(methylsulfanyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 366844
• 分子式: C14H17FN2O2S
• 平均质量: 296.3603832
• 单一同位素质量: 296.09947701
• SMILES: C1(ON=C(C1)Cc1ccc(F)cc1)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)C1ON=C(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C14H17FN2O2S/c1-20-7-6-16-14(18)13-9-12(17-19-13)8-10-2-4-11(15)5-3-10/h2-5,13H,6-9H2,1H3,(H,16,18)
• InChIKey: BMZMMVSHSIOSTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-N-[2-(methylsulfanyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-N-[2-(methylsulfanyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(4-fluorobenzyl)-N-[2-(methylthio)ethyl]-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 14.289374
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3056188
• LogD (pH = 7.4): 2.308114
• Log P: 2.308146
• 摩尔折射率: 77.2521 cm^3
• 极化性: 29.717705 Å^3
• 极化表面积: 50.69 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: 3.06
• LOG S: -3.5
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 5