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

• ChemBase编号: 850779
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: c1(nc(c(o1)C)CN1CC(NCC1)C)c1c(ccs1)C
• Canonical SMILES: CC1NCCN(C1)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C15H21N3OS/c1-10-4-7-20-14(10)15-17-13(12(3)19-15)9-18-6-5-16-11(2)8-18/h4,7,11,16H,5-6,8-9H2,1-3H3
• InChIKey: XXWYDNRKTPGLLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 3-methyl-1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 3-methyl-1-{[5-methyl-2-(3-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): -0.8100103
• LogD (pH = 7.4): 0.44355658
• Log P: 2.3335536
• 摩尔折射率: 92.1445 cm^3
• 极化性: 32.147068 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: 2.51
• LOG S: -2.46
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 3