2-methyl-6-[5-(oxan-4-yl)-4-phenyl-1H-imidazol-1-yl]heptan-2-ol

• ChemBase编号: 598123
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: n1(c(c(nc1)c1ccccc1)C1CCOCC1)C(CCCC(O)(C)C)C
• Canonical SMILES: CC(n1cnc(c1C1CCOCC1)c1ccccc1)CCCC(O)(C)C
• InChI: InChI=1S/C22H32N2O2/c1-17(8-7-13-22(2,3)25)24-16-23-20(18-9-5-4-6-10-18)21(24)19-11-14-26-15-12-19/h4-6,9-10,16-17,19,25H,7-8,11-15H2,1-3H3
• InChIKey: RWFCUEZYCXCMOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[5-(oxan-4-yl)-4-phenyl-1H-imidazol-1-yl]heptan-2-ol
• IUPAC传统名: 2-methyl-6-[5-(oxan-4-yl)-4-phenylimidazol-1-yl]heptan-2-ol
• 别名: 2-methyl-6-[4-phenyl-5-(tetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]heptan-2-ol

理论计算性质

JChem

• Acid pKa: 18.530733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.283861
• LogD (pH = 7.4): 3.8044662
• Log P: 3.8215835
• 摩尔折射率: 106.2474 cm^3
• 极化性: 42.48589 Å^3
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.29
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 7