{5-[1-(3-chloro-2-methylphenyl)-1H-imidazol-2-yl]furan-2-yl}methanol

• ChemBase编号: 503045
• 分子式: C15H13ClN2O2
• 平均质量: 288.72892
• 单一同位素质量: 288.06655535
• SMILES: n1(c(c2oc(cc2)CO)ncc1)c1c(c(Cl)ccc1)C
• Canonical SMILES: OCc1ccc(o1)c1nccn1c1cccc(c1C)Cl
• InChI: InChI=1S/C15H13ClN2O2/c1-10-12(16)3-2-4-13(10)18-8-7-17-15(18)14-6-5-11(9-19)20-14/h2-8,19H,9H2,1H3
• InChIKey: KYSHACGTJREEJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[1-(3-chloro-2-methylphenyl)-1H-imidazol-2-yl]furan-2-yl}methanol
• IUPAC传统名: {5-[1-(3-chloro-2-methylphenyl)imidazol-2-yl]furan-2-yl}methanol
• 别名: {5-[1-(3-chloro-2-methylphenyl)-1H-imidazol-2-yl]-2-furyl}methanol

理论计算性质

JChem

• Acid pKa: 13.701222
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0472863
• LogD (pH = 7.4): 3.0909524
• Log P: 3.0915446
• 摩尔折射率: 98.0383 cm^3
• 极化性: 30.639547 Å^3
• 极化表面积: 51.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.94
• 极化表面积: 51.19 Å^2
• 可自由旋转的化学键: 3