(5-{1-[2-(cyclohex-1-en-1-yl)ethyl]-1H-imidazol-2-yl}furan-2-yl)methanol

• ChemBase编号: 749935
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: c1(c2oc(cc2)CO)n(ccn1)CCC1=CCCCC1
• Canonical SMILES: OCc1ccc(o1)c1nccn1CCC1=CCCCC1
• InChI: InChI=1S/C16H20N2O2/c19-12-14-6-7-15(20-14)16-17-9-11-18(16)10-8-13-4-2-1-3-5-13/h4,6-7,9,11,19H,1-3,5,8,10,12H2
• InChIKey: ZDUKMHXOYFVAEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[2-(cyclohex-1-en-1-yl)ethyl]-1H-imidazol-2-yl}furan-2-yl)methanol
• IUPAC传统名: (5-{1-[2-(cyclohex-1-en-1-yl)ethyl]imidazol-2-yl}furan-2-yl)methanol
• 别名: {5-[1-(2-cyclohex-1-en-1-ylethyl)-1H-imidazol-2-yl]-2-furyl}methanol

理论计算性质

JChem

• Acid pKa: 13.705868
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3038871
• LogD (pH = 7.4): 2.390194
• Log P: 2.3914387
• 摩尔折射率: 89.3684 cm^3
• 极化性: 30.422743 Å^3
• 极化表面积: 51.19 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: 1
• Log P: 2.03
• LOG S: -2.92
• 极化表面积: 51.19 Å^2
• 可自由旋转的化学键: 5