5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 557240
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: n1c([nH]nc1CCc1ccccc1)COc1cc2c(OCO2)cc1
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17N3O3/c1-2-4-13(5-3-1)6-9-17-19-18(21-20-17)11-22-14-7-8-15-16(10-14)24-12-23-15/h1-5,7-8,10H,6,9,11-12H2,(H,19,20,21)
• InChIKey: QISJOALDDWQWAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-5-(2-phenylethyl)-2H-1,2,4-triazole
• 别名: 5-[(1,3-benzodioxol-5-yloxy)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 7.6842804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7563896
• LogD (pH = 7.4): 3.5837207
• Log P: 3.7591672
• 摩尔折射率: 89.0365 cm^3
• 极化性: 33.955734 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.34
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 6