1-ethyl-4-(5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperazine

• ChemBase编号: 658046
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(N2CCN(CC2)CC)cc1
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cn1)c1onc(n1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H25N5O2/c1-3-25-10-12-26(13-11-25)20-9-6-17(15-22-20)21-23-19(24-28-21)14-16-4-7-18(27-2)8-5-16/h4-9,15H,3,10-14H2,1-2H3
• InChIKey: ORXDCIAJYVQPED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-(5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperazine
• IUPAC传统名: 1-ethyl-4-(5-{3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperazine
• 别名: 1-ethyl-4-{5-[3-(4-methoxybenzyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6029825
• LogD (pH = 7.4): 3.300678
• Log P: 3.7391505
• 摩尔折射率: 120.9691 cm^3
• 极化性: 41.67333 Å^3
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.65
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 4