2-(4-ethoxyphenyl)-1-(oxan-4-ylmethyl)-1H-imidazole

• ChemBase编号: 539190
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: n1(c(ncc1)c1ccc(cc1)OCC)CC1CCOCC1
• Canonical SMILES: CCOc1ccc(cc1)c1nccn1CC1CCOCC1
• InChI: InChI=1S/C17H22N2O2/c1-2-21-16-5-3-15(4-6-16)17-18-9-10-19(17)13-14-7-11-20-12-8-14/h3-6,9-10,14H,2,7-8,11-13H2,1H3
• InChIKey: ACBUEADENBKGEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethoxyphenyl)-1-(oxan-4-ylmethyl)-1H-imidazole
• IUPAC传统名: 2-(4-ethoxyphenyl)-1-(oxan-4-ylmethyl)imidazole
• 别名: 2-(4-ethoxyphenyl)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0948932
• LogD (pH = 7.4): 2.6995425
• Log P: 2.7241457
• 摩尔折射率: 93.5164 cm^3
• 极化性: 32.698837 Å^3
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.54
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 5