5-(2,4-difluorophenoxymethyl)-N-(pyrrolidin-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 575379
• 分子式: C16H17F2N3O3
• 平均质量: 337.3212864
• 单一同位素质量: 337.12379786
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCC1CNCC1
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCC1CNCC1
• InChI: InChI=1S/C16H17F2N3O3/c17-11-1-2-15(13(18)5-11)23-9-12-6-14(21-24-12)16(22)20-8-10-3-4-19-7-10/h1-2,5-6,10,19H,3-4,7-9H2,(H,20,22)
• InChIKey: GXDGIPPTSIZBDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-(pyrrolidin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-(pyrrolidin-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-(pyrrolidin-3-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.216312
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9688233
• LogD (pH = 7.4): -1.8535689
• Log P: 1.026702
• 摩尔折射率: 82.7638 cm^3
• 极化性: 30.795687 Å^3
• 极化表面积: 76.39 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: 5
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.09
• 极化表面积: 76.39 Å^2
• 可自由旋转的化学键: 6