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

• ChemBase编号: 395375
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nc(on1)CN1CCC(c2ccccc2)CCC1)c1nccnc1
• Canonical SMILES: c1ccc(cc1)C1CCCN(CC1)Cc1onc(n1)c1nccnc1
• InChI: InChI=1S/C19H21N5O/c1-2-5-15(6-3-1)16-7-4-11-24(12-8-16)14-18-22-19(23-25-18)17-13-20-9-10-21-17/h1-3,5-6,9-10,13,16H,4,7-8,11-12,14H2
• InChIKey: SEDSEJPZSPMJQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.26783141
• LogD (pH = 7.4): 2.0540156
• Log P: 2.8475518
• 摩尔折射率: 106.6557 cm^3
• 极化性: 37.146713 Å^3
• 极化表面积: 67.94 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: 2.42
• LOG S: -2.54
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4