3-(1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-phenyl-1H-imidazol-5-yl)phenol

• ChemBase编号: 432139
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(O)ccc1)CC1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)Cn1cnc(c1c1cccc(c1)O)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-28-13-12-25-11-10-18(15-25)16-26-17-24-22(19-6-3-2-4-7-19)23(26)20-8-5-9-21(27)14-20/h2-9,14,17-18,27H,10-13,15-16H2,1H3
• InChIKey: FKGIZVRQEYZXHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-phenyl-1H-imidazol-5-yl)phenol
• IUPAC传统名: 3-(3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-5-phenylimidazol-4-yl)phenol
• 别名: 3-(1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-phenyl-1H-imidazol-5-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.388233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16728269
• LogD (pH = 7.4): 1.1476399
• Log P: 2.767236
• 摩尔折射率: 112.2811 cm^3
• 极化性: 45.871998 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -3.44
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7