2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 651371
• 分子式: C21H18N2O5
• 平均质量: 378.37802
• 单一同位素质量: 378.12157169
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N[C@H]1[C@@H](C1)c1ccccc1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C21H18N2O5/c24-21(23-16-9-15(16)13-4-2-1-3-5-13)17-10-26-20(22-17)11-25-14-6-7-18-19(8-14)28-12-27-18/h1-8,10,15-16H,9,11-12H2,(H,23,24)/t15-,16+/m0/s1
• InChIKey: LWOPTSSHCSUXHQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(1R,2S)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-[(1R*,2S*)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.328855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6028469
• LogD (pH = 7.4): 2.6028426
• Log P: 2.602847
• 摩尔折射率: 98.318 cm^3
• 极化性: 38.155666 Å^3
• 极化表面积: 82.82 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: 1
• Log P: 2.87
• LOG S: -4.86
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6