3-[5-(4-methyl-1,3-oxazol-5-yl)-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 758298
• 分子式: C17H18N4O4S
• 平均质量: 374.41422
• 单一同位素质量: 374.10487608
• SMILES: c1(n(nc(n1)COc1ccccc1)C1CS(=O)(=O)CC1)c1c(nco1)C
• Canonical SMILES: Cc1ncoc1c1nc(nn1C1CCS(=O)(=O)C1)COc1ccccc1
• InChI: InChI=1S/C17H18N4O4S/c1-12-16(25-11-18-12)17-19-15(9-24-14-5-3-2-4-6-14)20-21(17)13-7-8-26(22,23)10-13/h2-6,11,13H,7-10H2,1H3
• InChIKey: XYQXBEVEFGUGRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-methyl-1,3-oxazol-5-yl)-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[5-(4-methyl-1,3-oxazol-5-yl)-3-(phenoxymethyl)-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-5-(4-methyl-1,3-oxazol-5-yl)-3-(phenoxymethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.61729026
• LogD (pH = 7.4): 0.6172911
• Log P: 0.6172911
• 摩尔折射率: 115.553 cm^3
• 极化性: 37.272804 Å^3
• 极化表面积: 100.11 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: 7
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.53
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 5