2-(1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1H-imidazol-2-yl)-1-methyl-1H-imidazole

• ChemBase编号: 578803
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(c2n(ccn2)C)n(CC2(c3cc(F)ccc3)CCOCC2)ccn1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)Cn1ccnc1c1nccn1C
• InChI: InChI=1S/C19H21FN4O/c1-23-9-7-21-17(23)18-22-8-10-24(18)14-19(5-11-25-12-6-19)15-3-2-4-16(20)13-15/h2-4,7-10,13H,5-6,11-12,14H2,1H3
• InChIKey: DUZKFXLFNFSRPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1H-imidazol-2-yl)-1-methyl-1H-imidazole
• IUPAC传统名: 2-(1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}imidazol-2-yl)-1-methylimidazole
• 别名: 1-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-1'-methyl-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5375578
• LogD (pH = 7.4): 2.660406
• Log P: 2.6622667
• 摩尔折射率: 114.831 cm^3
• 极化性: 35.42898 Å^3
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.18
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 4