N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-2-(1H-imidazol-1-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 585782
• 分子式: C26H25FN4O2
• 平均质量: 444.5007032
• 单一同位素质量: 444.19615428
• SMILES: C(=O)(N(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1)Cn1cncc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)Cn1cncc1)Cc1ccncc1
• InChI: InChI=1S/C26H25FN4O2/c27-24-6-4-21(5-7-24)10-15-33-25-3-1-2-23(16-25)18-31(17-22-8-11-28-12-9-22)26(32)19-30-14-13-29-20-30/h1-9,11-14,16,20H,10,15,17-19H2
• InChIKey: CRFLRMLFFRONNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-2-(1H-imidazol-1-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-2-(imidazol-1-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-2-(1H-imidazol-1-yl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7928734
• LogD (pH = 7.4): 3.3652875
• Log P: 3.4262836
• 摩尔折射率: 124.7252 cm^3
• 极化性: 47.526882 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.26
• LOG S: -5.15
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 10