2-(4-{1-[(3S,4R)-4-methoxyoxolan-3-yl]-4-phenyl-1H-imidazol-5-yl}phenoxy)ethan-1-ol

• ChemBase编号: 680001
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(cc1)OCCO)[C@@H]1[C@H](COC1)OC
• Canonical SMILES: OCCOc1ccc(cc1)c1c(ncn1[C@H]1COC[C@@H]1OC)c1ccccc1
• InChI: InChI=1S/C22H24N2O4/c1-26-20-14-27-13-19(20)24-15-23-21(16-5-3-2-4-6-16)22(24)17-7-9-18(10-8-17)28-12-11-25/h2-10,15,19-20,25H,11-14H2,1H3/t19-,20-/m0/s1
• InChIKey: IZWMLLCNBJXGHS-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[(3S,4R)-4-methoxyoxolan-3-yl]-4-phenyl-1H-imidazol-5-yl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{3-[(3S,4R)-4-methoxyoxolan-3-yl]-5-phenylimidazol-4-yl}phenoxy)ethanol
• 别名: 2-(4-{1-[(3S*,4R*)-4-methoxytetrahydrofuran-3-yl]-4-phenyl-1H-imidazol-5-yl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4462755
• LogD (pH = 7.4): 2.680753
• Log P: 2.685039
• 摩尔折射率: 105.9013 cm^3
• 极化性: 43.811256 Å^3
• 极化表面积: 65.74 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: 1
• Log P: 2.33
• LOG S: -3.97
• 极化表面积: 65.74 Å^2
• 可自由旋转的化学键: 7