N-[(5-methylpyrazin-2-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 587976
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1c(noc1CCC(=O)NCc1ncc(nc1)C)c1ccccc1
• Canonical SMILES: O=C(NCc1cnc(cn1)C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H17N5O2/c1-12-9-19-14(10-18-12)11-20-15(23)7-8-16-21-17(22-24-16)13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3,(H,20,23)
• InChIKey: ATOMDXGRARIGMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-[(5-methyl-2-pyrazinyl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.658649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2140194
• LogD (pH = 7.4): 1.2140344
• Log P: 1.2140347
• 摩尔折射率: 98.5062 cm^3
• 极化性: 33.86246 Å^3
• 极化表面积: 93.8 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: 6
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.48
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 6