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

• ChemBase编号: 676856
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)N[C@H]1[C@@H](C1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C21H20N2O4/c1-25-15-8-5-9-16(10-15)26-13-20-22-19(12-27-20)21(24)23-18-11-17(18)14-6-3-2-4-7-14/h2-10,12,17-18H,11,13H2,1H3,(H,23,24)/t17-,18+/m0/s1
• InChIKey: HKUDMCYWOLMCDC-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenoxymethyl)-N-[(1R,2S)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-methoxyphenoxymethyl)-N-[(1R,2S)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-methoxyphenoxy)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.821942
• LogD (pH = 7.4): 2.8219378
• Log P: 2.8219423
• 摩尔折射率: 99.0143 cm^3
• 极化性: 38.1768 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -5.23
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6