(2R,6S)-4-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2,6-dimethylmorpholine

• ChemBase编号: 852759
• 分子式: C17H18ClFN2O4
• 平均质量: 368.7872232
• 单一同位素质量: 368.09391297
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)nc(oc1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H18ClFN2O4/c1-10-6-21(7-11(2)25-10)17(22)14-8-24-16(20-14)9-23-15-4-3-12(19)5-13(15)18/h3-5,8,10-11H,6-7,9H2,1-2H3/t10-,11+
• InChIKey: RXUALYYEOLXADR-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-({2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6003444
• LogD (pH = 7.4): 2.6003444
• Log P: 2.6003444
• 摩尔折射率: 88.6033 cm^3
• 极化性: 34.022408 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.86
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4