3-(oxan-4-yl)-5-(oxolan-3-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 835424
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c(n(nc1C1CCOCC1)CCc1ccccc1)C1COCC1
• Canonical SMILES: O1CCC(CC1)c1nn(c(n1)C1COCC1)CCc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-2-4-15(5-3-1)6-10-22-19(17-9-13-24-14-17)20-18(21-22)16-7-11-23-12-8-16/h1-5,16-17H,6-14H2
• InChIKey: CVXGXVXROVKRTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxan-4-yl)-5-(oxolan-3-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(oxan-4-yl)-5-(oxolan-3-yl)-1-(2-phenylethyl)-1,2,4-triazole
• 别名: 1-(2-phenylethyl)-5-(tetrahydrofuran-3-yl)-3-(tetrahydro-2H-pyran-4-yl)-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): 2.7273176
• LogD (pH = 7.4): 2.727502
• Log P: 2.7275043
• 摩尔折射率: 105.3146 cm^3
• 极化性: 35.71578 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.1
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 5