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

• ChemBase编号: 387696
• 分子式: C16H19FN2O3
• 平均质量: 306.3320632
• 单一同位素质量: 306.1379707
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1coc(n1)COc1ccc(cc1)F)C
• InChI: InChI=1S/C16H19FN2O3/c1-3-4-9-19(2)16(20)14-10-22-15(18-14)11-21-13-7-5-12(17)6-8-13/h5-8,10H,3-4,9,11H2,1-2H3
• InChIKey: YQJQTXPOOYMIOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-(4-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-butyl-2-(4-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-butyl-2-[(4-fluorophenoxy)methyl]-N-methyl-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): 2.7055492
• LogD (pH = 7.4): 2.7055492
• Log P: 2.7055492
• 摩尔折射率: 79.76 cm^3
• 极化性: 30.19632 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: 2.24
• LOG S: -2.6
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5