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

• ChemBase编号: 354598
• 分子式: C16H21FN2O2
• 平均质量: 292.3485432
• 单一同位素质量: 292.15870614
• SMILES: N1=C(CC(O1)CNC(=O)CC(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(CC(=O)NCC1ON=C(C1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C16H21FN2O2/c1-11(2)7-16(20)18-10-15-9-14(19-21-15)8-12-3-5-13(17)6-4-12/h3-6,11,15H,7-10H2,1-2H3,(H,18,20)
• InChIKey: LNJHOUROZRROCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.225023
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.918156
• LogD (pH = 7.4): 2.9227977
• Log P: 2.9228573
• 摩尔折射率: 78.4177 cm^3
• 极化性: 30.318237 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: 2.72
• LOG S: -4.11
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 5