2-(4-fluorophenoxymethyl)-N-methyl-N-(2-phenylethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 609106
• 分子式: C20H19FN2O3
• 平均质量: 354.3748632
• 单一同位素质量: 354.1379707
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C20H19FN2O3/c1-23(12-11-15-5-3-2-4-6-15)20(24)18-13-26-19(22-18)14-25-17-9-7-16(21)8-10-17/h2-10,13H,11-12,14H2,1H3
• InChIKey: ABMYUGCQNXAUEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-N-methyl-N-(2-phenylethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(4-fluorophenoxymethyl)-N-methyl-N-(2-phenylethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-fluorophenoxy)methyl]-N-methyl-N-(2-phenylethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3947845
• LogD (pH = 7.4): 3.3947845
• Log P: 3.3947845
• 摩尔折射率: 95.254 cm^3
• 极化性: 36.06084 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.15
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7