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

• ChemBase编号: 791458
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: n1c(noc1CCC(=O)NCc1ncc(nc1)C)c1ccncc1
• Canonical SMILES: O=C(NCc1cnc(cn1)C)CCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C16H16N6O2/c1-11-8-19-13(9-18-11)10-20-14(23)2-3-15-21-16(22-24-15)12-4-6-17-7-5-12/h4-9H,2-3,10H2,1H3,(H,20,23)
• InChIKey: QELLWDFXHLVXFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.450191
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.020303965
• LogD (pH = 7.4): -0.019739741
• Log P: -0.019732505
• 摩尔折射率: 96.3493 cm^3
• 极化性: 32.99076 Å^3
• 极化表面积: 106.69 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: -0.19
• LOG S: -2.71
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 6