2-(4-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrazine

• ChemBase编号: 834580
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(nc(c(o1)C)CN1CCN(c2nccnc2)CC1)c1cscc1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)c1cnccn1)c1cscc1
• InChI: InChI=1S/C17H19N5OS/c1-13-15(20-17(23-13)14-2-9-24-12-14)11-21-5-7-22(8-6-21)16-10-18-3-4-19-16/h2-4,9-10,12H,5-8,11H2,1H3
• InChIKey: CLJMDZXEKFDEKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2-(4-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrazine
• 别名: 2-(4-{[5-methyl-2-(3-thienyl)-1,3-oxazol-4-yl]methyl}-1-piperazinyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8943404
• LogD (pH = 7.4): 1.7992258
• Log P: 1.8401319
• 摩尔折射率: 104.6933 cm^3
• 极化性: 35.968296 Å^3
• 极化表面积: 58.29 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: 0
• Log P: 1.51
• LOG S: -3.02
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4