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

• ChemBase编号: 331674
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1C[C@H](NC[C@@H]1C)C)C
• Canonical SMILES: C[C@H]1NC[C@@H](N(C1)Cc1nc(oc1C)c1ccc(s1)C)C
• InChI: InChI=1S/C16H23N3OS/c1-10-8-19(11(2)7-17-10)9-14-13(4)20-16(18-14)15-6-5-12(3)21-15/h5-6,10-11,17H,7-9H2,1-4H3/t10-,11+/m1/s1
• InChIKey: ANVXGTLICORSEW-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (2S,5R)-2,5-dimethyl-1-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: (2S,5R)-2,5-dimethyl-1-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazine
• 别名: (2S,5R)-2,5-dimethyl-1-{[5-methyl-2-(5-methyl-2-thienyl)-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): -0.2903811
• LogD (pH = 7.4): 0.8699342
• Log P: 2.882568
• 摩尔折射率: 96.5784 cm^3
• 极化性: 33.992794 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: 3.01
• LOG S: -2.99
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 3