5-[1-ethyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-benzothiazole

• ChemBase编号: 630438
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: n1c(n(nc1C1CCOCC1)CC)c1cc2nc(sc2cc1)C
• Canonical SMILES: CCn1nc(nc1c1ccc2c(c1)nc(s2)C)C1CCOCC1
• InChI: InChI=1S/C17H20N4OS/c1-3-21-17(19-16(20-21)12-6-8-22-9-7-12)13-4-5-15-14(10-13)18-11(2)23-15/h4-5,10,12H,3,6-9H2,1-2H3
• InChIKey: YENMAAIHZVDIHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-ethyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-benzothiazole
• IUPAC传统名: 5-[2-ethyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-2-methyl-1,3-benzothiazole
• 别名: 5-[1-ethyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1908994
• LogD (pH = 7.4): 3.1916177
• Log P: 3.1916268
• 摩尔折射率: 112.8722 cm^3
• 极化性: 36.267155 Å^3
• 极化表面积: 52.83 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: 2.71
• LOG S: -3.91
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 3