3-chloro-N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 342552
• 分子式: C16H14ClFN2O2S
• 平均质量: 352.8109632
• 单一同位素质量: 352.0448546
• SMILES: c1(C(=O)NCC2ON=C(C2)Cc2ccc(F)cc2)c(ccs1)Cl
• Canonical SMILES: Fc1ccc(cc1)CC1=NOC(C1)CNC(=O)c1sccc1Cl
• InChI: InChI=1S/C16H14ClFN2O2S/c17-14-5-6-23-15(14)16(21)19-9-13-8-12(20-22-13)7-10-1-3-11(18)4-2-10/h1-6,13H,7-9H2,(H,19,21)
• InChIKey: LIJOZZOYZYTNOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)thiophene-2-carboxamide
• 别名: 3-chloro-N-{[3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.950996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.861306
• LogD (pH = 7.4): 3.8618264
• Log P: 3.8618343
• 摩尔折射率: 87.0064 cm^3
• 极化性: 33.009068 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -5.66
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 5