(2S,5R)-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2,5-dimethylpiperazine

• ChemBase编号: 642515
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: c1(C(=O)N2C[C@H](NC[C@@H]2C)C)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: C[C@H]1NC[C@@H](N(C1)C(=O)c1coc(n1)COc1cccc(c1)F)C
• InChI: InChI=1S/C17H20FN3O3/c1-11-8-21(12(2)7-19-11)17(22)15-9-24-16(20-15)10-23-14-5-3-4-13(18)6-14/h3-6,9,11-12,19H,7-8,10H2,1-2H3/t11-,12+/m1/s1
• InChIKey: WFTNAYZDAMKIDN-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.78006625
• LogD (pH = 7.4): 0.95391715
• Log P: 1.6788719
• 摩尔折射率: 85.4794 cm^3
• 极化性: 32.842 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 0.14
• LOG S: -3.06
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4