3-(2-methoxyethyl)-5-(oxolan-3-ylmethyl)-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 405630
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1c(n(nc1CCOC)CCc1ccccc1)CC1COCC1
• Canonical SMILES: COCCc1nn(c(n1)CC1COCC1)CCc1ccccc1
• InChI: InChI=1S/C18H25N3O2/c1-22-11-9-17-19-18(13-16-8-12-23-14-16)21(20-17)10-7-15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3
• InChIKey: VLQDVYSPJVQDFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-5-(oxolan-3-ylmethyl)-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-methoxyethyl)-5-(oxolan-3-ylmethyl)-1-(2-phenylethyl)-1,2,4-triazole
• 别名: 3-(2-methoxyethyl)-1-(2-phenylethyl)-5-(tetrahydrofuran-3-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5025795
• LogD (pH = 7.4): 2.5029962
• Log P: 2.5030015
• 摩尔折射率: 102.3688 cm^3
• 极化性: 34.60243 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.08
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 8