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

• ChemBase编号: 441316
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(nc(on1)CN(Cc1ccc(Oc2ccccc2)cc1)C)c1nccnc1
• Canonical SMILES: CN(Cc1onc(n1)c1cnccn1)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C21H19N5O2/c1-26(15-20-24-21(25-28-20)19-13-22-11-12-23-19)14-16-7-9-18(10-8-16)27-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3
• InChIKey: PEZHYXQRNMWYQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0007741
• LogD (pH = 7.4): 3.2448244
• Log P: 3.3482544
• 摩尔折射率: 116.1225 cm^3
• 极化性: 40.910305 Å^3
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.12
• LOG S: -2.44
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 7