1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-(5-methylfuran-2-yl)-1H-imidazole

• ChemBase编号: 534220
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: c1(n(CC2(c3cc(F)ccc3)CCOCC2)ccn1)c1oc(cc1)C
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)Cn1ccnc1c1ccc(o1)C
• InChI: InChI=1S/C20H21FN2O2/c1-15-5-6-18(25-15)19-22-9-10-23(19)14-20(7-11-24-12-8-20)16-3-2-4-17(21)13-16/h2-6,9-10,13H,7-8,11-12,14H2,1H3
• InChIKey: HSMZTTDHZALKCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-(5-methylfuran-2-yl)-1H-imidazole
• IUPAC传统名: 1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-(5-methylfuran-2-yl)imidazole
• 别名: 1-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-2-(5-methyl-2-furyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3419964
• LogD (pH = 7.4): 3.4379203
• Log P: 3.4393237
• 摩尔折射率: 104.5547 cm^3
• 极化性: 36.151634 Å^3
• 极化表面积: 40.19 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: 2.98
• LOG S: -4.23
• 极化表面积: 40.19 Å^2
• 可自由旋转的化学键: 4