6-[5-(1,4-dioxan-2-yl)-3-ethyl-1H-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole

• ChemBase编号: 449328
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(n(nc(n1)CC)c1cc2sc(nc2cc1)C)C1OCCOC1
• Canonical SMILES: CCc1nn(c(n1)C1COCCO1)c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C16H18N4O2S/c1-3-15-18-16(13-9-21-6-7-22-13)20(19-15)11-4-5-12-14(8-11)23-10(2)17-12/h4-5,8,13H,3,6-7,9H2,1-2H3
• InChIKey: VBBAVFHWYFTQPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[5-(1,4-dioxan-2-yl)-3-ethyl-1H-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole
• IUPAC传统名: 6-[5-(1,4-dioxan-2-yl)-3-ethyl-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole
• 别名: 6-[5-(1,4-dioxan-2-yl)-3-ethyl-1H-1,2,4-triazol-1-yl]-2-methyl-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6435266
• LogD (pH = 7.4): 2.647299
• Log P: 2.6473475
• 摩尔折射率: 88.0704 cm^3
• 极化性: 35.194206 Å^3
• 极化表面积: 62.06 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: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.56
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 3