5-hydroxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)pyrazine-2-carboxamide

• ChemBase编号: 511597
• 分子式: C17H15N5O3
• 平均质量: 337.3327
• 单一同位素质量: 337.11748937
• SMILES: n1c(noc1CN(C(=O)c1ncc(nc1)O)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)c1cnc(cn1)O)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H15N5O3/c1-2-8-22(17(24)13-9-19-14(23)10-18-13)11-15-20-16(21-25-15)12-6-4-3-5-7-12/h2-7,9-10H,1,8,11H2,(H,19,23)
• InChIKey: OSBYFOVHYFKYTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)pyrazine-2-carboxamide
• 别名: N-allyl-5-hydroxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.685746
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2873728
• LogD (pH = 7.4): 2.2852175
• Log P: 2.2874002
• 摩尔折射率: 101.6679 cm^3
• 极化性: 34.12425 Å^3
• 极化表面积: 105.24 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: 7
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.98
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6