4-(4-fluorophenyl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 371378
• 分子式: C21H17FN2O2
• 平均质量: 348.3702832
• 单一同位素质量: 348.12740601
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C21H17FN2O2/c22-18-8-6-15(7-9-18)16-10-12-24(13-11-16)21(25)19-14-20(26-23-19)17-4-2-1-3-5-17/h1-10,14H,11-13H2
• InChIKey: UBZKLGPACVBUQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-(4-fluorophenyl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)-3,6-dihydro-2H-pyridine
• 别名: 4-(4-fluorophenyl)-1-[(5-phenyl-3-isoxazolyl)carbonyl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8918128
• LogD (pH = 7.4): 3.8918128
• Log P: 3.8918128
• 摩尔折射率: 98.7115 cm^3
• 极化性: 37.659904 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.99
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3