5-(2-chloro-4-fluorophenoxymethyl)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-1,2-oxazole

• ChemBase编号: 561711
• 分子式: C17H18ClFN2O3
• 平均质量: 352.7878232
• 单一同位素质量: 352.09899835
• SMILES: c1(C(=O)N2[C@@H](CC[C@H]2C)C)noc(c1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1[C@H](C)CC[C@H]1C
• InChI: InChI=1S/C17H18ClFN2O3/c1-10-3-4-11(2)21(10)17(22)15-8-13(24-20-15)9-23-16-6-5-12(19)7-14(16)18/h5-8,10-11H,3-4,9H2,1-2H3/t10-,11-/m1/s1
• InChIKey: ZSQLGAHXOOMTRD-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-1,2-oxazole
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-1,2-oxazole
• 别名: 5-[(2-chloro-4-fluorophenoxy)methyl]-3-{[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]carbonyl}isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.494131
• LogD (pH = 7.4): 3.494131
• Log P: 3.494131
• 摩尔折射率: 88.3529 cm^3
• 极化性: 33.275383 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.07
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4