1-{3-[1-(2-hydroxyethyl)-3-(2-methoxyphenoxymethyl)-1H-1,2,4-triazol-5-yl]phenyl}ethan-1-one

• ChemBase编号: 699367
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(nc(nn1CCO)COc1c(OC)cccc1)c1cc(C(=O)C)ccc1
• Canonical SMILES: OCCn1nc(nc1c1cccc(c1)C(=O)C)COc1ccccc1OC
• InChI: InChI=1S/C20H21N3O4/c1-14(25)15-6-5-7-16(12-15)20-21-19(22-23(20)10-11-24)13-27-18-9-4-3-8-17(18)26-2/h3-9,12,24H,10-11,13H2,1-2H3
• InChIKey: KQZCBXYDIXEYOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(2-hydroxyethyl)-3-(2-methoxyphenoxymethyl)-1H-1,2,4-triazol-5-yl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[2-(2-hydroxyethyl)-5-(2-methoxyphenoxymethyl)-1,2,4-triazol-3-yl]phenyl}ethanone
• 别名: 1-(3-{1-(2-hydroxyethyl)-3-[(2-methoxyphenoxy)methyl]-1H-1,2,4-triazol-5-yl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.273755
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3080125
• LogD (pH = 7.4): 2.3080208
• Log P: 2.308021
• 摩尔折射率: 122.9819 cm^3
• 极化性: 39.112366 Å^3
• 极化表面积: 86.47 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: 6
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.9
• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 8