N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 777603
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(n(cnn1)CCOC)C(NC(=O)c1c(OCC(=C)C)cccc1)C
• Canonical SMILES: COCCn1cnnc1C(NC(=O)c1ccccc1OCC(=C)C)C
• InChI: InChI=1S/C18H24N4O3/c1-13(2)11-25-16-8-6-5-7-15(16)18(23)20-14(3)17-21-19-12-22(17)9-10-24-4/h5-8,12,14H,1,9-11H2,2-4H3,(H,20,23)
• InChIKey: SKVANMDLBKXTIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-{1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.055408
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.328577
• LogD (pH = 7.4): 1.3286833
• Log P: 1.3286847
• 摩尔折射率: 97.4857 cm^3
• 极化性: 36.326813 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.44
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 9