1-(1,4-dioxan-2-ylmethyl)-5-(4-fluoro-2-methylphenyl)-4-phenyl-1H-imidazole

• ChemBase编号: 635314
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: n1(c(c(nc1)c1ccccc1)c1c(cc(cc1)F)C)CC1OCCOC1
• Canonical SMILES: Fc1ccc(c(c1)C)c1n(cnc1c1ccccc1)CC1COCCO1
• InChI: InChI=1S/C21H21FN2O2/c1-15-11-17(22)7-8-19(15)21-20(16-5-3-2-4-6-16)23-14-24(21)12-18-13-25-9-10-26-18/h2-8,11,14,18H,9-10,12-13H2,1H3
• InChIKey: GQQRAMHHGVBVCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dioxan-2-ylmethyl)-5-(4-fluoro-2-methylphenyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-(1,4-dioxan-2-ylmethyl)-5-(4-fluoro-2-methylphenyl)-4-phenylimidazole
• 别名: 1-(1,4-dioxan-2-ylmethyl)-5-(4-fluoro-2-methylphenyl)-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.880701
• LogD (pH = 7.4): 4.1246367
• Log P: 4.1291685
• 摩尔折射率: 98.7332 cm^3
• 极化性: 40.24343 Å^3
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.55
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 4