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

• ChemBase编号: 670616
• 分子式: C16H19FN2O4
• 平均质量: 322.3314632
• 单一同位素质量: 322.13288532
• SMILES: c1(C(=O)N(C(CCO)C)C)nc(oc1)COc1ccc(F)cc1
• Canonical SMILES: OCCC(N(C(=O)c1coc(n1)COc1ccc(cc1)F)C)C
• InChI: InChI=1S/C16H19FN2O4/c1-11(7-8-20)19(2)16(21)14-9-23-15(18-14)10-22-13-5-3-12(17)4-6-13/h3-6,9,11,20H,7-8,10H2,1-2H3
• InChIKey: VSVSGHHKJDPQAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.923801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.168083
• LogD (pH = 7.4): 1.168083
• Log P: 1.168083
• 摩尔折射率: 81.4629 cm^3
• 极化性: 30.869165 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.6
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7