1-tert-butyl-5-(2,3-dihydro-1-benzofuran-5-yl)-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 461367
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c(n(nc1C1CCOCC1)C(C)(C)C)c1cc2c(OCC2)cc1
• Canonical SMILES: CC(n1nc(nc1c1ccc2c(c1)CCO2)C1CCOCC1)(C)C
• InChI: InChI=1S/C19H25N3O2/c1-19(2,3)22-18(15-4-5-16-14(12-15)8-11-24-16)20-17(21-22)13-6-9-23-10-7-13/h4-5,12-13H,6-11H2,1-3H3
• InChIKey: FIZVTEDLMZJTNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-5-(2,3-dihydro-1-benzofuran-5-yl)-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-tert-butyl-5-(2,3-dihydro-1-benzofuran-5-yl)-3-(oxan-4-yl)-1,2,4-triazole
• 别名: 1-tert-butyl-5-(2,3-dihydro-1-benzofuran-5-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): 3.2917202
• LogD (pH = 7.4): 3.2917726
• Log P: 3.2917733
• 摩尔折射率: 116.1906 cm^3
• 极化性: 36.444775 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.49
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 3