(2S,5R)-2,5-dimethyl-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazine

• ChemBase编号: 628636
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1C[C@H](NC[C@@H]1C)C
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1C[C@@H](C)NC[C@@H]1C
• InChI: InChI=1S/C18H25N3OS/c1-12-10-21(13(2)9-19-12)11-17-14(3)22-18(20-17)15-5-7-16(23-4)8-6-15/h5-8,12-13,19H,9-11H2,1-4H3/t12-,13+/m1/s1
• InChIKey: RZINQZSNJXUIRA-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,5R)-2,5-dimethyl-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazine
• IUPAC传统名: (2S,5R)-2,5-dimethyl-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazine
• 别名: (2S,5R)-2,5-dimethyl-1-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.099768035
• LogD (pH = 7.4): 1.068518
• Log P: 3.0877762
• 摩尔折射率: 107.3911 cm^3
• 极化性: 38.46181 Å^3
• 极化表面积: 41.3 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: 1
• Log P: 3.79
• LOG S: -3.85
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 4