4-[(2-methylprop-2-en-1-yl)oxy]-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}benzamide

• ChemBase编号: 597859
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1(ncnc1)c1c(CNC(=O)c2ccc(OCC(=C)C)cc2)cccc1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C20H20N4O2/c1-15(2)12-26-18-9-7-16(8-10-18)20(25)22-11-17-5-3-4-6-19(17)24-14-21-13-23-24/h3-10,13-14H,1,11-12H2,2H3,(H,22,25)
• InChIKey: WQJPXYNGRQNROB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}benzamide
• IUPAC传统名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}benzamide
• 别名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.99929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9881766
• LogD (pH = 7.4): 2.9882727
• Log P: 2.988274
• 摩尔折射率: 102.0894 cm^3
• 极化性: 38.586536 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.95
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7