4-{5-[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]-4-phenyl-1H-imidazol-1-yl}butan-2-ol

• ChemBase编号: 650349
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: n1c(c(n(c1)CCC(O)C)c1cc(c(OC(C)C)cc1)CO)c1ccccc1
• Canonical SMILES: OCc1cc(ccc1OC(C)C)c1n(CCC(O)C)cnc1c1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-16(2)28-21-10-9-19(13-20(21)14-26)23-22(18-7-5-4-6-8-18)24-15-25(23)12-11-17(3)27/h4-10,13,15-17,26-27H,11-12,14H2,1-3H3
• InChIKey: NFCKXYZOXRLLCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]-4-phenyl-1H-imidazol-1-yl}butan-2-ol
• IUPAC传统名: 4-{5-[3-(hydroxymethyl)-4-isopropoxyphenyl]-4-phenylimidazol-1-yl}butan-2-ol
• 别名: 4-{5-[3-(hydroxymethyl)-4-isopropoxyphenyl]-4-phenyl-1H-imidazol-1-yl}butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.5722065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.05413
• LogD (pH = 7.4): 3.3087304
• Log P: 3.3135488
• 摩尔折射率: 111.7104 cm^3
• 极化性: 45.655495 Å^3
• 极化表面积: 67.51 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: 2
• Log P: 4.24
• LOG S: -5.59
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 8