N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2-[4-(methylsulfanyl)phenyl]acetamide

• ChemBase编号: 324892
• 分子式: C20H21FN2O2S
• 平均质量: 372.4563432
• 单一同位素质量: 372.13077714
• SMILES: N1=C(CC(O1)CNC(=O)Cc1ccc(SC)cc1)Cc1cc(F)ccc1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)NCC1ON=C(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H21FN2O2S/c1-26-19-7-5-14(6-8-19)11-20(24)22-13-18-12-17(23-25-18)10-15-3-2-4-16(21)9-15/h2-9,18H,10-13H2,1H3,(H,22,24)
• InChIKey: PXVIWLQNARWUFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2-[4-(methylsulfanyl)phenyl]acetamide
• IUPAC传统名: N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-2-[4-(methylsulfanyl)phenyl]acetamide
• 别名: N-{[3-(3-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-2-[4-(methylthio)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.802596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9501548
• LogD (pH = 7.4): 3.9532511
• Log P: 3.9532907
• 摩尔折射率: 102.122 cm^3
• 极化性: 39.250435 Å^3
• 极化表面积: 50.69 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: 3.54
• LOG S: -5.43
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 6