3-[(4-fluorophenyl)methyl]-N-methyl-N-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 354830
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: C1(C(=O)N(CCc2ccccc2)C)ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1=NOC(C1)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C20H21FN2O2/c1-23(12-11-15-5-3-2-4-6-15)20(24)19-14-18(22-25-19)13-16-7-9-17(21)10-8-16/h2-10,19H,11-14H2,1H3
• InChIKey: YURQTXRQRBFOKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-N-methyl-N-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-N-methyl-N-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(4-fluorobenzyl)-N-methyl-N-(2-phenylethyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.40625
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7490962
• LogD (pH = 7.4): 3.7525432
• Log P: 3.7525873
• 摩尔折射率: 94.3905 cm^3
• 极化性: 36.20668 Å^3
• 极化表面积: 41.9 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: 0
• Log P: 4.64
• LOG S: -3.88
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 6