3-(5-{3-[(dimethylamino)methyl]-4-methoxyphenyl}-4-phenyl-1H-imidazol-1-yl)propan-1-ol

• ChemBase编号: 572874
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: n1c(c(n(c1)CCCO)c1cc(c(cc1)OC)CN(C)C)c1ccccc1
• Canonical SMILES: OCCCn1cnc(c1c1ccc(c(c1)CN(C)C)OC)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-24(2)15-19-14-18(10-11-20(19)27-3)22-21(17-8-5-4-6-9-17)23-16-25(22)12-7-13-26/h4-6,8-11,14,16,26H,7,12-13,15H2,1-3H3
• InChIKey: UGENEMSTTDESRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{3-[(dimethylamino)methyl]-4-methoxyphenyl}-4-phenyl-1H-imidazol-1-yl)propan-1-ol
• IUPAC传统名: 3-(5-{3-[(dimethylamino)methyl]-4-methoxyphenyl}-4-phenylimidazol-1-yl)propan-1-ol
• 别名: 3-(5-{3-[(dimethylamino)methyl]-4-methoxyphenyl}-4-phenyl-1H-imidazol-1-yl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.923079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.01531067
• LogD (pH = 7.4): 1.997031
• Log P: 2.8323374
• 摩尔折射率: 109.851 cm^3
• 极化性: 44.75955 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.35
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8