3-{5-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 360803
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: n1(c(nc(n1)C1CCOCC1)Cc1c(onc1C)C)C1CS(=O)(=O)CC1
• Canonical SMILES: Cc1onc(c1Cc1nc(nn1C1CCS(=O)(=O)C1)C1CCOCC1)C
• InChI: InChI=1S/C17H24N4O4S/c1-11-15(12(2)25-20-11)9-16-18-17(13-3-6-24-7-4-13)19-21(16)14-5-8-26(22,23)10-14/h13-14H,3-10H2,1-2H3
• InChIKey: GUAYZXSHQMFHJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{5-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• 别名: 5-[(3,5-dimethylisoxazol-4-yl)methyl]-1-(1,1-dioxidotetrahydro-3-thienyl)-3-(tetrahydro-2H-pyran-4-yl)-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): 0.16977888
• LogD (pH = 7.4): 0.17000537
• Log P: 0.17000826
• 摩尔折射率: 108.4074 cm^3
• 极化性: 37.150177 Å^3
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.75
• LOG S: -2.64
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 4