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

• ChemBase编号: 520608
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1C[C@H](NC[C@@H]1C)C
• Canonical SMILES: C[C@H]1NC[C@@H](N(C1)Cc1nc(oc1C)c1cccc(c1)Cl)C
• InChI: InChI=1S/C17H22ClN3O/c1-11-9-21(12(2)8-19-11)10-16-13(3)22-17(20-16)14-5-4-6-15(18)7-14/h4-7,11-12,19H,8-10H2,1-3H3/t11-,12+/m1/s1
• InChIKey: ZMZNQFTXWCOGBR-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.122495286
• LogD (pH = 7.4): 1.0450109
• Log P: 3.0636039
• 摩尔折射率: 99.437 cm^3
• 极化性: 35.42373 Å^3
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.74
• LOG S: -3.72
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 3