1-[(2-chloro-6-fluorophenyl)methyl]-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1H-1,2,4-triazole

• ChemBase编号: 563144
• 分子式: C15H11ClFN3O2S
• 平均质量: 351.7831432
• 单一同位素质量: 351.02445351
• SMILES: c1(c2n(Cc3c(Cl)cccc3F)ncn2)c2c(cs1)OCCO2
• Canonical SMILES: Fc1cccc(c1Cn1ncnc1c1scc2c1OCCO2)Cl
• InChI: InChI=1S/C15H11ClFN3O2S/c16-10-2-1-3-11(17)9(10)6-20-15(18-8-19-20)14-13-12(7-23-14)21-4-5-22-13/h1-3,7-8H,4-6H2
• InChIKey: ZLPMEVMCLVDEQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluorophenyl)methyl]-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1H-1,2,4-triazole
• IUPAC传统名: 1-[(2-chloro-6-fluorophenyl)methyl]-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,2,4-triazole
• 别名: 1-(2-chloro-6-fluorobenzyl)-5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.500848
• LogD (pH = 7.4): 3.5008566
• Log P: 3.5008569
• 摩尔折射率: 106.7182 cm^3
• 极化性: 32.519253 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.23
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 3