{1-[5-(furan-3-yl)-4-phenyl-1H-imidazol-1-yl]cyclopentyl}methanol

• ChemBase编号: 458720
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: c1(n(cnc1c1ccccc1)C1(CO)CCCC1)c1cocc1
• Canonical SMILES: OCC1(CCCC1)n1cnc(c1c1ccoc1)c1ccccc1
• InChI: InChI=1S/C19H20N2O2/c22-13-19(9-4-5-10-19)21-14-20-17(15-6-2-1-3-7-15)18(21)16-8-11-23-12-16/h1-3,6-8,11-12,14,22H,4-5,9-10,13H2
• InChIKey: VOYFIOKQYPQLGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[5-(furan-3-yl)-4-phenyl-1H-imidazol-1-yl]cyclopentyl}methanol
• IUPAC传统名: {1-[5-(furan-3-yl)-4-phenylimidazol-1-yl]cyclopentyl}methanol
• 别名: {1-[5-(3-furyl)-4-phenyl-1H-imidazol-1-yl]cyclopentyl}methanol

理论计算性质

JChem

• Acid pKa: 14.676596
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2675683
• LogD (pH = 7.4): 3.4052193
• Log P: 3.4073682
• 摩尔折射率: 88.7959 cm^3
• 极化性: 36.818783 Å^3
• 极化表面积: 51.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.34
• 极化表面积: 51.19 Å^2
• 可自由旋转的化学键: 4