2-[(dimethylamino)methyl]-4-[1-(2-methoxyphenyl)-1H-imidazol-2-yl]phenol

• ChemBase编号: 704865
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n1(c(ncc1)c1cc(c(cc1)O)CN(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ccnc1c1ccc(c(c1)CN(C)C)O
• InChI: InChI=1S/C19H21N3O2/c1-21(2)13-15-12-14(8-9-17(15)23)19-20-10-11-22(19)16-6-4-5-7-18(16)24-3/h4-12,23H,13H2,1-3H3
• InChIKey: SYMDLNQTGPSUPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-4-[1-(2-methoxyphenyl)-1H-imidazol-2-yl]phenol
• IUPAC传统名: 2-[(dimethylamino)methyl]-4-[1-(2-methoxyphenyl)imidazol-2-yl]phenol
• 别名: 2-[(dimethylamino)methyl]-4-[1-(2-methoxyphenyl)-1H-imidazol-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 7.9113774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26558855
• LogD (pH = 7.4): 1.60963
• Log P: 2.1092942
• 摩尔折射率: 116.0948 cm^3
• 极化性: 37.884235 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -3.16
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5