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

• ChemBase编号: 476362
• 分子式: C15H18FN3O3S2
• 平均质量: 371.4501232
• 单一同位素质量: 371.07736167
• SMILES: n1(c(nc(n1)COc1ccc(F)cc1)CSC)C1CS(=O)(=O)CC1
• Canonical SMILES: CSCc1nc(nn1C1CCS(=O)(=O)C1)COc1ccc(cc1)F
• InChI: InChI=1S/C15H18FN3O3S2/c1-23-9-15-17-14(8-22-13-4-2-11(16)3-5-13)18-19(15)12-6-7-24(20,21)10-12/h2-5,12H,6-10H2,1H3
• InChIKey: BIYVXHNWFIUEKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-fluorophenoxymethyl)-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[3-(4-fluorophenoxymethyl)-5-[(methylsulfanyl)methyl]-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-3-[(4-fluorophenoxy)methyl]-5-[(methylthio)methyl]-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): 1.4260083
• LogD (pH = 7.4): 1.426014
• Log P: 1.426014
• 摩尔折射率: 102.4103 cm^3
• 极化性: 35.693527 Å^3
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.69
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 6