2-(4-fluorophenoxymethyl)-N-methyl-N-[(4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 722599
• 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(Cc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)c1coc(n1)COc1ccc(cc1)F)C
• InChI: InChI=1S/C20H19FN2O3/c1-14-3-5-15(6-4-14)11-23(2)20(24)18-12-26-19(22-18)13-25-17-9-7-16(21)8-10-17/h3-10,12H,11,13H2,1-2H3
• InChIKey: XHEDGFZZSHWDBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-N-methyl-N-[(4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(4-fluorophenoxymethyl)-N-methyl-N-[(4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-fluorophenoxy)methyl]-N-methyl-N-(4-methylbenzyl)-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): 3.6195447
• LogD (pH = 7.4): 3.6195447
• Log P: 3.6195447
• 摩尔折射率: 95.5402 cm^3
• 极化性: 35.98386 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.09
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6