5-(2,6-difluorophenoxymethyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 473221
• 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)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C17H19F2N3O4/c1-22-7-10(5-11(22)8-23)20-17(24)15-6-12(26-21-15)9-25-16-13(18)3-2-4-14(16)19/h2-4,6,10-11,23H,5,7-9H2,1H3,(H,20,24)/t10-,11+/m1/s1
• InChIKey: JMGPNJQMUBCPQU-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.285531
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1248524
• LogD (pH = 7.4): 0.5287932
• Log P: 0.9066762
• 摩尔折射率: 89.0374 cm^3
• 极化性: 33.304592 Å^3
• 极化表面积: 87.83 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: 2
• Log P: 0.16
• LOG S: -3.33
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 6