3-[1-(2,3-dimethylphenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-1λ6-thiane-1,1-dione

• ChemBase编号: 707062
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: n1(c(nc(n1)CCOC)C1CS(=O)(=O)CCC1)c1c(c(ccc1)C)C
• Canonical SMILES: COCCc1nn(c(n1)C1CCCS(=O)(=O)C1)c1cccc(c1C)C
• InChI: InChI=1S/C18H25N3O3S/c1-13-6-4-8-16(14(13)2)21-18(19-17(20-21)9-10-24-3)15-7-5-11-25(22,23)12-15/h4,6,8,15H,5,7,9-12H2,1-3H3
• InChIKey: QVFLCCMBTDJJQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dimethylphenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 3-[2-(2,3-dimethylphenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1λ^6-thiane-1,1-dione
• 别名: 1-(2,3-dimethylphenyl)-5-(1,1-dioxidotetrahydro-2H-thiopyran-3-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4605775
• LogD (pH = 7.4): 2.4605963
• Log P: 2.4605966
• 摩尔折射率: 99.8453 cm^3
• 极化性: 38.845562 Å^3
• 极化表面积: 74.08 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: 5
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.6
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 5