(2S,5R)-1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,5-dimethylpiperazine

• ChemBase编号: 699979
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: c1(nc(c(o1)C)CN1C[C@H](NC[C@@H]1C)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN1C[C@@H](C)NC[C@@H]1C
• InChI: InChI=1S/C18H24FN3O2/c1-11-9-22(12(2)8-20-11)10-17-13(3)24-18(21-17)15-6-5-14(23-4)7-16(15)19/h5-7,11-12,20H,8-10H2,1-4H3/t11-,12+/m1/s1
• InChIKey: WWSXESIGNSSVTN-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7369677
• LogD (pH = 7.4): 0.42807385
• Log P: 2.4445899
• 摩尔折射率: 101.3118 cm^3
• 极化性: 35.737965 Å^3
• 极化表面积: 50.53 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: 2.79
• LOG S: -3.01
• 极化表面积: 50.53 Å^2
• 可自由旋转的化学键: 4