1-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-phenyl-5-(2-phenylethyl)-1H-imidazole

• ChemBase编号: 852189
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: n1(c(c(nc1)c1ccccc1)CCc1ccccc1)[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1n1cnc(c1CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H26N2O2/c1-2-27-22-16-26-15-21(22)25-17-24-23(19-11-7-4-8-12-19)20(25)14-13-18-9-5-3-6-10-18/h3-12,17,21-22H,2,13-16H2,1H3/t21-,22-/m0/s1
• InChIKey: FDTITAIEJPQSNL-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-phenyl-5-(2-phenylethyl)-1H-imidazole
• IUPAC传统名: 1-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-phenyl-5-(2-phenylethyl)imidazole
• 别名: 1-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-4-phenyl-5-(2-phenylethyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0416193
• LogD (pH = 7.4): 4.6023455
• Log P: 4.62285
• 摩尔折射率: 107.2504 cm^3
• 极化性: 42.88122 Å^3
• 极化表面积: 36.28 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: 3
• 质子供体: 0
• Log P: 4.14
• LOG S: -5.38
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 7