5-methyl-1-{1-oxaspiro[4.4]nonan-3-yl}-4-phenyl-1H-imidazole

• ChemBase编号: 571182
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: n1(c(c(nc1)c1ccccc1)C)C1CC2(OC1)CCCC2
• Canonical SMILES: Cc1c(ncn1C1COC2(C1)CCCC2)c1ccccc1
• InChI: InChI=1S/C18H22N2O/c1-14-17(15-7-3-2-4-8-15)19-13-20(14)16-11-18(21-12-16)9-5-6-10-18/h2-4,7-8,13,16H,5-6,9-12H2,1H3
• InChIKey: NMSFZPWVDVPTGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{1-oxaspiro[4.4]nonan-3-yl}-4-phenyl-1H-imidazole
• IUPAC传统名: 5-methyl-1-{1-oxaspiro[4.4]nonan-3-yl}-4-phenylimidazole
• 别名: 5-methyl-1-(1-oxaspiro[4.4]non-3-yl)-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8396153
• LogD (pH = 7.4): 3.463248
• Log P: 3.4907858
• 摩尔折射率: 83.7363 cm^3
• 极化性: 33.78005 Å^3
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.81
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 2