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

• ChemBase编号: 714944
• 分子式: C24H21FN2O2
• 平均质量: 388.4341432
• 单一同位素质量: 388.15870614
• SMILES: N1=C(CC(O1)CNC(=O)c1ccc(cc1)c1ccccc1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1=NOC(C1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H21FN2O2/c25-21-8-4-5-17(13-21)14-22-15-23(29-27-22)16-26-24(28)20-11-9-19(10-12-20)18-6-2-1-3-7-18/h1-13,23H,14-16H2,(H,26,28)
• InChIKey: KUMPHCYLORMTHW-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)-4-phenylbenzamide
• IUPAC传统名: N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-4-phenylbenzamide
• 别名: N-{[3-(3-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.882833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9888153
• LogD (pH = 7.4): 4.9920917
• Log P: 4.9921336
• 摩尔折射率: 110.4479 cm^3
• 极化性: 43.248215 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: 4.88
• LOG S: -6.87
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 6