2-(2-{5-[(4-methylphenyl)sulfanyl]furan-2-yl}-1H-imidazol-1-yl)ethan-1-ol

• ChemBase编号: 667495
• 分子式: C16H16N2O2S
• 平均质量: 300.37544
• 单一同位素质量: 300.09324876
• SMILES: c1(c2oc(cc2)Sc2ccc(cc2)C)n(ccn1)CCO
• Canonical SMILES: OCCn1ccnc1c1ccc(o1)Sc1ccc(cc1)C
• InChI: InChI=1S/C16H16N2O2S/c1-12-2-4-13(5-3-12)21-15-7-6-14(20-15)16-17-8-9-18(16)10-11-19/h2-9,19H,10-11H2,1H3
• InChIKey: CLIQOBGGXJNFEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{5-[(4-methylphenyl)sulfanyl]furan-2-yl}-1H-imidazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(2-{5-[(4-methylphenyl)sulfanyl]furan-2-yl}imidazol-1-yl)ethanol
• 别名: 2-(2-{5-[(4-methylphenyl)thio]-2-furyl}-1H-imidazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.45438
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.17917
• LogD (pH = 7.4): 3.2636142
• Log P: 3.2648287
• 摩尔折射率: 94.6729 cm^3
• 极化性: 32.914116 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: 2.86
• LOG S: -3.83
• 极化表面积: 51.19 Å^2
• 可自由旋转的化学键: 5