4-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(pyrazin-2-yl)propan-2-yl]benzamide

• ChemBase编号: 554554
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C(=O)(NC(Cc1nccnc1)C)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CC(Cc1nccnc1)NC(=O)c1ccc(cc1)OCC(=C)C
• InChI: InChI=1S/C18H21N3O2/c1-13(2)12-23-17-6-4-15(5-7-17)18(22)21-14(3)10-16-11-19-8-9-20-16/h4-9,11,14H,1,10,12H2,2-3H3,(H,21,22)
• InChIKey: HGZPYLKCUYQIFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(pyrazin-2-yl)propan-2-yl]benzamide
• IUPAC传统名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(pyrazin-2-yl)propan-2-yl]benzamide
• 别名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-(1-methyl-2-pyrazin-2-ylethyl)benzamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.19
• LOG S: -3.34
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.8886853
• LogD (pH = 7.4): 1.8886899
• Log P: 1.8886899
• 摩尔折射率: 88.8358 cm^3
• 极化性: 34.282654 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.153375
• 质子受体: 4
• 质子供体: 1