5-(2,6-difluorophenoxymethyl)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 525145
• 分子式: C17H19F2N3O4
• 平均质量: 367.3472664
• 单一同位素质量: 367.13436254
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C17H19F2N3O4/c18-12-2-1-3-13(19)16(12)25-9-11-6-14(22-26-11)17(24)21-7-10-4-5-20-8-15(10)23/h1-3,6,10,15,20,23H,4-5,7-9H2,(H,21,24)/t10-,15+/m0/s1
• InChIKey: NSLHHWLUWWWIDL-ZUZCIYMTSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.174928
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.519137
• LogD (pH = 7.4): -1.3630271
• Log P: 0.6411768
• 摩尔折射率: 88.7263 cm^3
• 极化性: 33.304596 Å^3
• 极化表面积: 96.62 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: 6
• 质子供体: 3
• Log P: -0.46
• LOG S: -2.8
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 6