1-(3,4-difluorophenyl)-3-(2-methoxyethyl)-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazole

• ChemBase编号: 474350
• 分子式: C17H21F2N3O3
• 平均质量: 353.3637464
• 单一同位素质量: 353.15509799
• SMILES: n1(c(nc(n1)CCOC)COCC1OCCC1)c1cc(c(cc1)F)F
• Canonical SMILES: COCCc1nn(c(n1)COCC1CCCO1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C17H21F2N3O3/c1-23-8-6-16-20-17(11-24-10-13-3-2-7-25-13)22(21-16)12-4-5-14(18)15(19)9-12/h4-5,9,13H,2-3,6-8,10-11H2,1H3
• InChIKey: XKPDUXDMXDYCGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-difluorophenyl)-3-(2-methoxyethyl)-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(3,4-difluorophenyl)-3-(2-methoxyethyl)-5-[(oxolan-2-ylmethoxy)methyl]-1,2,4-triazole
• 别名: 1-(3,4-difluorophenyl)-3-(2-methoxyethyl)-5-[(tetrahydrofuran-2-ylmethoxy)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): 2.3870296
• LogD (pH = 7.4): 2.3870354
• Log P: 2.3870354
• 摩尔折射率: 88.9526 cm^3
• 极化性: 33.805294 Å^3
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.37
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 8