4-[(2-methylprop-2-en-1-yl)oxy]-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}benzamide

• ChemBase编号: 632889
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: c1(nc(cs1)CNC(=O)c1ccc(OCC(=C)C)cc1)c1nccnc1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C19H18N4O2S/c1-13(2)11-25-16-5-3-14(4-6-16)18(24)22-9-15-12-26-19(23-15)17-10-20-7-8-21-17/h3-8,10,12H,1,9,11H2,2H3,(H,22,24)
• InChIKey: PXGZAOIAQFBEOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}benzamide
• IUPAC传统名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}benzamide
• 别名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.814734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3045146
• LogD (pH = 7.4): 2.3045156
• Log P: 2.3045156
• 摩尔折射率: 109.6556 cm^3
• 极化性: 38.677887 Å^3
• 极化表面积: 77.0 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.99
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 7