5-(2,6-dimethylphenoxymethyl)-N-[(1R,2S)-2-phenylcyclopropyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 454778
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)NC(=O)c1noc(c1)COc1c(cccc1C)C
• Canonical SMILES: O=C(c1noc(c1)COc1c(C)cccc1C)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C22H22N2O3/c1-14-7-6-8-15(2)21(14)26-13-17-11-20(24-27-17)22(25)23-19-12-18(19)16-9-4-3-5-10-16/h3-11,18-19H,12-13H2,1-2H3,(H,23,25)/t18-,19+/m0/s1
• InChIKey: YIQSSGRRZVYOHW-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethylphenoxymethyl)-N-[(1R,2S)-2-phenylcyclopropyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-dimethylphenoxymethyl)-N-[(1R,2S)-2-phenylcyclopropyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-dimethylphenoxy)methyl]-N-[(1R*,2S*)-2-phenylcyclopropyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.294401
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2759447
• LogD (pH = 7.4): 4.27594
• Log P: 4.275945
• 摩尔折射率: 103.9166 cm^3
• 极化性: 39.18137 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.24
• LOG S: -6.79
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6