2-(3-fluorophenoxymethyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 833903
• 分子式: C20H19FN2O4
• 平均质量: 370.3742632
• 单一同位素质量: 370.13288532
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N[C@@H](c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)[C@H](NC(=O)c1coc(n1)COc1cccc(c1)F)C
• InChI: InChI=1S/C20H19FN2O4/c1-13(14-5-3-7-16(9-14)25-2)22-20(24)18-11-27-19(23-18)12-26-17-8-4-6-15(21)10-17/h3-11,13H,12H2,1-2H3,(H,22,24)/t13-/m1/s1
• InChIKey: PYPXMEQBENGSBK-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.298498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.141351
• LogD (pH = 7.4): 3.1413462
• Log P: 3.141351
• 摩尔折射率: 96.4843 cm^3
• 极化性: 36.76803 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: 3.8
• LOG S: -4.87
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6