5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]-2,2-dimethylthiomorpholin-3-one

• ChemBase编号: 587516
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: c1(n(ncn1)c1cc2c(OCCO2)cc1)C1NC(=O)C(SC1)(C)C
• Canonical SMILES: O=C1NC(CSC1(C)C)c1ncnn1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H18N4O3S/c1-16(2)15(21)19-11(8-24-16)14-17-9-18-20(14)10-3-4-12-13(7-10)23-6-5-22-12/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,19,21)
• InChIKey: LPITUVXYZYPVOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]-2,2-dimethylthiomorpholin-3-one
• IUPAC传统名: 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-2,2-dimethylthiomorpholin-3-one
• 别名: 5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]-2,2-dimethylthiomorpholin-3-one

理论计算性质

JChem

• Acid pKa: 10.774417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2992924
• LogD (pH = 7.4): 1.2991468
• Log P: 1.2993094
• 摩尔折射率: 91.4623 cm^3
• 极化性: 35.45157 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.56
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 2