2-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 858842
• 分子式: C16H15N5O
• 平均质量: 293.3232
• 单一同位素质量: 293.12766013
• SMILES: c1(nc(on1)CN1Cc2c(CC1)cccc2)c1nccnc1
• Canonical SMILES: c1cnc(cn1)c1noc(n1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H15N5O/c1-2-4-13-10-21(8-5-12(13)3-1)11-15-19-16(20-22-15)14-9-17-6-7-18-14/h1-4,6-7,9H,5,8,10-11H2
• InChIKey: PDQXCFOFUSUNEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6371618
• LogD (pH = 7.4): 1.8338878
• Log P: 1.9246498
• 摩尔折射率: 93.1913 cm^3
• 极化性: 31.616734 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 1.31
• LOG S: -1.13
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3