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

• ChemBase编号: 398669
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(N2CC(N(CC2)C)CC)cc1
• Canonical SMILES: CCC1CN(CCN1C)c1ccc(cn1)c1onc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H25N5O2/c1-4-17-14-26(12-11-25(17)2)19-10-7-16(13-22-19)21-23-20(24-28-21)15-5-8-18(27-3)9-6-15/h5-10,13,17H,4,11-12,14H2,1-3H3
• InChIKey: BOLPFFRCBVHDRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.72
• 极化表面积: 67.52 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8928685
• LogD (pH = 7.4): 3.6658678
• Log P: 4.330292
• 摩尔折射率: 131.2281 cm^3
• 极化性: 42.441093 Å^3
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 5