2-(3-fluorophenoxymethyl)-N-[(1R,2S)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 589034
• 分子式: C20H17FN2O3
• 平均质量: 352.3589832
• 单一同位素质量: 352.12232063
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N[C@H]1[C@@H](C1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C20H17FN2O3/c21-14-7-4-8-15(9-14)25-12-19-22-18(11-26-19)20(24)23-17-10-16(17)13-5-2-1-3-6-13/h1-9,11,16-17H,10,12H2,(H,23,24)/t16-,17+/m0/s1
• InChIKey: RWZNGFRBBXSWFM-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-[(1R,2S)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-[(1R,2S)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-[(1R*,2S*)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 3.52
• LOG S: -5.73
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 92.7675 cm^3
• 极化性: 35.343052 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.328855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1223154
• LogD (pH = 7.4): 3.1223109
• Log P: 3.1223154