{2-ethoxy-5-[1-(oxolan-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]phenyl}methanol

• ChemBase编号: 680712
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(c(cc1)OCC)CO)CC1OCCC1
• Canonical SMILES: CCOc1ccc(cc1CO)c1n(cnc1c1ccccc1)CC1CCCO1
• InChI: InChI=1S/C23H26N2O3/c1-2-27-21-11-10-18(13-19(21)15-26)23-22(17-7-4-3-5-8-17)24-16-25(23)14-20-9-6-12-28-20/h3-5,7-8,10-11,13,16,20,26H,2,6,9,12,14-15H2,1H3
• InChIKey: QJPCKIWLNHLHNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-ethoxy-5-[1-(oxolan-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]phenyl}methanol
• IUPAC传统名: {2-ethoxy-5-[3-(oxolan-2-ylmethyl)-5-phenylimidazol-4-yl]phenyl}methanol
• 别名: {2-ethoxy-5-[4-phenyl-1-(tetrahydrofuran-2-ylmethyl)-1H-imidazol-5-yl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.615334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2766
• LogD (pH = 7.4): 3.524493
• Log P: 3.52913
• 摩尔折射率: 109.9698 cm^3
• 极化性: 44.990723 Å^3
• 极化表面积: 56.51 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: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.81
• 极化表面积: 56.51 Å^2
• 可自由旋转的化学键: 7