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

• ChemBase编号: 374398
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)C)cc(no1)CC(c1ccccc1)C
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1onc(c1)CC(c1ccccc1)C)C
• InChI: InChI=1S/C21H21FN2O2/c1-15(17-6-4-3-5-7-17)12-19-13-20(26-23-19)21(25)24(2)14-16-8-10-18(22)11-9-16/h3-11,13,15H,12,14H2,1-2H3
• InChIKey: JKRNKKYIVWABKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.120257
• LogD (pH = 7.4): 4.1202574
• Log P: 4.1202574
• 摩尔折射率: 99.5413 cm^3
• 极化性: 37.048836 Å^3
• 极化表面积: 46.34 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: 4.05
• LOG S: -5.12
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6