2-(3-fluorophenoxymethyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 493135
• 分子式: C16H15FN4O3
• 平均质量: 330.3137032
• 单一同位素质量: 330.11281858
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NCCn1nccc1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NCCn1cccn1
• InChI: InChI=1S/C16H15FN4O3/c17-12-3-1-4-13(9-12)23-11-15-20-14(10-24-15)16(22)18-6-8-21-7-2-5-19-21/h1-5,7,9-10H,6,8,11H2,(H,18,22)
• InChIKey: YPVQGWKGVCTSGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.196686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3874223
• LogD (pH = 7.4): 1.3875473
• Log P: 1.387555
• 摩尔折射率: 93.9821 cm^3
• 极化性: 31.136082 Å^3

Provided by Chembridge

• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -4.11