2-[(2-methylprop-2-en-1-yl)oxy]-N-[(5-methylpyrazin-2-yl)methyl]benzamide

• ChemBase编号: 387074
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(C(=O)NCc2ncc(nc2)C)c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H19N3O2/c1-12(2)11-22-16-7-5-4-6-15(16)17(21)20-10-14-9-18-13(3)8-19-14/h4-9H,1,10-11H2,2-3H3,(H,20,21)
• InChIKey: RPCDHUQPAVTYLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• IUPAC传统名: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• 别名: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[(5-methylpyrazin-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.934472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3664571
• LogD (pH = 7.4): 1.366472
• Log P: 1.3664724
• 摩尔折射率: 84.3091 cm^3
• 极化性: 32.3667 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.23
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6