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

• ChemBase编号: 413548
• 分子式: C16H14ClFN4O3
• 平均质量: 364.7587632
• 单一同位素质量: 364.07384623
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NCCn1nccc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)NCCn1cccn1
• InChI: InChI=1S/C16H14ClFN4O3/c17-12-8-11(18)2-3-14(12)24-10-15-21-13(9-25-15)16(23)19-5-7-22-6-1-4-20-22/h1-4,6,8-9H,5,7,10H2,(H,19,23)
• InChIKey: YQIODQXOXYUJSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.196684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.991467
• LogD (pH = 7.4): 1.9915919
• Log P: 1.9915997
• 摩尔折射率: 98.7869 cm^3
• 极化性: 33.107548 Å^3
• 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.96
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7