2-[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]-1-(oxan-3-yl)-1H-imidazole

• ChemBase编号: 521021
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(n(ccn1)C1COCCC1)c1cc(c(cc1C)OC)C(C)C
• Canonical SMILES: COc1cc(C)c(cc1C(C)C)c1nccn1C1CCCOC1
• InChI: InChI=1S/C19H26N2O2/c1-13(2)16-11-17(14(3)10-18(16)22-4)19-20-7-8-21(19)15-6-5-9-23-12-15/h7-8,10-11,13,15H,5-6,9,12H2,1-4H3
• InChIKey: POHRGHHSHHABSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]-1-(oxan-3-yl)-1H-imidazole
• IUPAC传统名: 2-(5-isopropyl-4-methoxy-2-methylphenyl)-1-(oxan-3-yl)imidazole
• 别名: 2-(5-isopropyl-4-methoxy-2-methylphenyl)-1-(tetrahydro-2H-pyran-3-yl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5109794
• LogD (pH = 7.4): 4.099703
• Log P: 4.1225705
• 摩尔折射率: 102.961 cm^3
• 极化性: 36.22895 Å^3
• 极化表面积: 36.28 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: 3.67
• LOG S: -4.63
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 4