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

• ChemBase编号: 433023
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)N[C@H]1[C@@H](C1)c1ccccc1
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C22H22N2O4/c1-14-8-9-19(20(10-14)26-2)27-13-21-23-18(12-28-21)22(25)24-17-11-16(17)15-6-4-3-5-7-15/h3-10,12,16-17H,11,13H2,1-2H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: DLRUGGVNIWVCNO-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.328851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3353636
• LogD (pH = 7.4): 3.335359
• Log P: 3.3353636
• 摩尔折射率: 104.0555 cm^3
• 极化性: 39.93981 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: 3.47
• LOG S: -5.89
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6