3-ethynyl-N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)benzamide

• ChemBase编号: 324910
• 分子式: C20H17FN2O2
• 平均质量: 336.3595832
• 单一同位素质量: 336.12740601
• SMILES: N1=C(CC(O1)CNC(=O)c1cc(C#C)ccc1)Cc1ccc(F)cc1
• Canonical SMILES: C#Cc1cccc(c1)C(=O)NCC1ON=C(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H17FN2O2/c1-2-14-4-3-5-16(10-14)20(24)22-13-19-12-18(23-25-19)11-15-6-8-17(21)9-7-15/h1,3-10,19H,11-13H2,(H,22,24)
• InChIKey: GNHXBIYKJNSZJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.494134
• LogD (pH = 7.4): 3.495723
• Log P: 3.4957435
• 摩尔折射率: 90.484 cm^3
• 极化性: 34.889767 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: 3.27
• LOG S: -5.63
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 6