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

• ChemBase编号: 434242
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c(oc(c1CN1CCN(c2nccnc2)CC1)C)c1occc1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)c1cnccn1)c1ccco1
• InChI: InChI=1S/C17H19N5O2/c1-13-14(20-17(24-13)15-3-2-10-23-15)12-21-6-8-22(9-7-21)16-11-18-4-5-19-16/h2-5,10-11H,6-9,12H2,1H3
• InChIKey: WWSVTZFYZQQXLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2-(4-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrazine
• 别名: 2-(4-{[2-(2-furyl)-5-methyl-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): 0.2775899
• LogD (pH = 7.4): 1.0884813
• Log P: 1.1199366
• 摩尔折射率: 99.9784 cm^3
• 极化性: 34.185734 Å^3
• 极化表面积: 71.43 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: 6
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.07
• 极化表面积: 71.43 Å^2
• 可自由旋转的化学键: 4