2-[5-(3,4-dihydro-2H-1-benzopyran-3-yl)-3-(3-fluorophenoxymethyl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 785599
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c1(nc(nn1CCO)COc1cc(F)ccc1)C1Cc2c(OC1)cccc2
• Canonical SMILES: OCCn1nc(nc1C1COc2c(C1)cccc2)COc1cccc(c1)F
• InChI: InChI=1S/C20H20FN3O3/c21-16-5-3-6-17(11-16)26-13-19-22-20(24(23-19)8-9-25)15-10-14-4-1-2-7-18(14)27-12-15/h1-7,11,15,25H,8-10,12-13H2
• InChIKey: RRSWFUVTMKIZSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3,4-dihydro-2H-1-benzopyran-3-yl)-3-(3-fluorophenoxymethyl)-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(3,4-dihydro-2H-1-benzopyran-3-yl)-3-(3-fluorophenoxymethyl)-1,2,4-triazol-1-yl]ethanol
• 别名: 2-{5-(3,4-dihydro-2H-chromen-3-yl)-3-[(3-fluorophenoxy)methyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.383559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1610005
• LogD (pH = 7.4): 3.1610386
• Log P: 3.1610394
• 摩尔折射率: 109.5454 cm^3
• 极化性: 37.197254 Å^3
• 极化表面积: 69.4 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: 1
• Log P: 2.72
• LOG S: -4.22
• 极化表面积: 69.4 Å^2
• 可自由旋转的化学键: 6