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

• ChemBase编号: 596236
• 分子式: C19H18FN3O2S
• 平均质量: 371.4285232
• 单一同位素质量: 371.11037605
• SMILES: c1(nc(nn1CCO)COc1ccc(F)cc1)C1Sc2c(C1)cccc2
• Canonical SMILES: OCCn1nc(nc1C1Cc2c(S1)cccc2)COc1ccc(cc1)F
• InChI: InChI=1S/C19H18FN3O2S/c20-14-5-7-15(8-6-14)25-12-18-21-19(23(22-18)9-10-24)17-11-13-3-1-2-4-16(13)26-17/h1-8,17,24H,9-12H2
• InChIKey: DNGNYULMQWQCHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.381458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.54054
• LogD (pH = 7.4): 3.5405445
• Log P: 3.5405447
• 摩尔折射率: 111.1317 cm^3
• 极化性: 37.781857 Å^3
• 极化表面积: 60.17 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: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.39
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 6