2-methoxy-4-(4-phenyl-1H-imidazol-5-yl)-6-(prop-2-en-1-yl)phenol

• ChemBase编号: 584774
• 分子式: C19H18N2O2
• 平均质量: 306.35842
• 单一同位素质量: 306.13682783
• SMILES: c1(c(nc[nH]1)c1ccccc1)c1cc(c(c(c1)CC=C)O)OC
• Canonical SMILES: C=CCc1cc(cc(c1O)OC)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C19H18N2O2/c1-3-7-14-10-15(11-16(23-2)19(14)22)18-17(20-12-21-18)13-8-5-4-6-9-13/h3-6,8-12,22H,1,7H2,2H3,(H,20,21)
• InChIKey: JDPHUYDYOARBGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-(4-phenyl-1H-imidazol-5-yl)-6-(prop-2-en-1-yl)phenol
• IUPAC传统名: 2-methoxy-4-(5-phenyl-3H-imidazol-4-yl)-6-(prop-2-en-1-yl)phenol
• 别名: 2-allyl-6-methoxy-4-(4-phenyl-1H-imidazol-5-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.653753
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7767408
• LogD (pH = 7.4): 4.0835404
• Log P: 4.092412
• 摩尔折射率: 91.5221 cm^3
• 极化性: 37.545765 Å^3
• 极化表面积: 58.14 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: 4.57
• LOG S: -5.34
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 5