1-(3-{2-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-1H-imidazol-1-yl}phenyl)imidazolidin-2-one

• ChemBase编号: 503742
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: n1(c(ncc1)c1ccc(C#CC(O)(C)C)cc1)c1cc(N2C(=O)NCC2)ccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)n1ccnc1c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C23H22N4O2/c1-23(2,29)11-10-17-6-8-18(9-7-17)21-24-12-14-26(21)19-4-3-5-20(16-19)27-15-13-25-22(27)28/h3-9,12,14,16,29H,13,15H2,1-2H3,(H,25,28)
• InChIKey: BXCOWNXFSZJYTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-1H-imidazol-1-yl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(3-{2-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]imidazol-1-yl}phenyl)imidazolidin-2-one
• 别名: 1-(3-{2-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-1H-imidazol-1-yl}phenyl)imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.706496
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.543781
• LogD (pH = 7.4): 2.9738765
• Log P: 2.9852085
• 摩尔折射率: 130.1961 cm^3
• 极化性: 43.532066 Å^3
• 极化表面积: 70.39 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: 3
• 质子供体: 2
• Log P: 3.5
• LOG S: -5.01
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5