3-(4-ethoxyphenoxymethyl)-1-ethyl-5-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 646778
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(nc(nn1CC)COc1ccc(cc1)OCC)C1COCC1
• Canonical SMILES: CCOc1ccc(cc1)OCc1nn(c(n1)C1COCC1)CC
• InChI: InChI=1S/C17H23N3O3/c1-3-20-17(13-9-10-21-11-13)18-16(19-20)12-23-15-7-5-14(6-8-15)22-4-2/h5-8,13H,3-4,9-12H2,1-2H3
• InChIKey: UTTDPQSQMYILLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethoxyphenoxymethyl)-1-ethyl-5-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(4-ethoxyphenoxymethyl)-1-ethyl-5-(oxolan-3-yl)-1,2,4-triazole
• 别名: 3-[(4-ethoxyphenoxy)methyl]-1-ethyl-5-(tetrahydrofuran-3-yl)-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): 2.4146998
• LogD (pH = 7.4): 2.4147348
• Log P: 2.4147353
• 摩尔折射率: 99.1188 cm^3
• 极化性: 33.589626 Å^3
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.27
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 7