3-(3-{2-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]-1H-imidazol-1-yl}phenyl)imidazolidine-2,4-dione

• ChemBase编号: 755620
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: N1(C(=O)NCC1=O)c1cc(n2c(ncc2)c2cc(c(cc2)O)CC=C)ccc1
• Canonical SMILES: C=CCc1cc(ccc1O)c1nccn1c1cccc(c1)N1C(=O)CNC1=O
• InChI: InChI=1S/C21H18N4O3/c1-2-4-14-11-15(7-8-18(14)26)20-22-9-10-24(20)16-5-3-6-17(12-16)25-19(27)13-23-21(25)28/h2-3,5-12,26H,1,4,13H2,(H,23,28)
• InChIKey: RIYSDNSTYCELID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{2-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]-1H-imidazol-1-yl}phenyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(3-{2-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]imidazol-1-yl}phenyl)imidazolidine-2,4-dione
• 别名: 3-{3-[2-(3-allyl-4-hydroxyphenyl)-1H-imidazol-1-yl]phenyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 8.922074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5571828
• LogD (pH = 7.4): 2.98857
• Log P: 3.0143542
• 摩尔折射率: 125.0386 cm^3
• 极化性: 40.75353 Å^3
• 极化表面积: 87.46 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: 2
• Log P: 3.69
• LOG S: -4.5
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5