3-methyl-5-[2-(4-methylphenoxymethyl)furan-3-yl]-1H-1,2,4-triazole

• ChemBase编号: 534107
• 分子式: C15H15N3O2
• 平均质量: 269.2985
• 单一同位素质量: 269.11642674
• SMILES: c1(c2c(occ2)COc2ccc(cc2)C)nc(n[nH]1)C
• Canonical SMILES: Cc1ccc(cc1)OCc1occc1c1[nH]nc(n1)C
• InChI: InChI=1S/C15H15N3O2/c1-10-3-5-12(6-4-10)20-9-14-13(7-8-19-14)15-16-11(2)17-18-15/h3-8H,9H2,1-2H3,(H,16,17,18)
• InChIKey: SXRGVJTUUMIJMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[2-(4-methylphenoxymethyl)furan-3-yl]-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-[2-(4-methylphenoxymethyl)furan-3-yl]-1H-1,2,4-triazole
• 别名: 3-methyl-5-{2-[(4-methylphenoxy)methyl]-3-furyl}-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 7.7419615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2836175
• LogD (pH = 7.4): 3.1287215
• Log P: 3.2860718
• 摩尔折射率: 87.1534 cm^3
• 极化性: 29.029034 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.85
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 4