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

• ChemBase编号: 363941
• 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)NCCc1ccc(F)cc1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C20H19FN2O3S/c1-27-19-5-3-2-4-18(19)25-13-16-12-17(23-26-16)20(24)22-11-10-14-6-8-15(21)9-7-14/h2-9,12H,10-11,13H2,1H3,(H,22,24)
• InChIKey: KXJCKXNUVCNZCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.176541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0688143
• LogD (pH = 7.4): 4.0688076
• Log P: 4.0688143
• 摩尔折射率: 104.3993 cm^3
• 极化性: 39.117874 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -6.44
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7