{[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl}[2-(1H-imidazol-4-yl)ethyl]amine

• ChemBase编号: 503446
• 分子式: C16H15ClFN3O
• 平均质量: 319.7612032
• 单一同位素质量: 319.08876802
• SMILES: c1(c2c(cc(cc2)Cl)F)oc(cc1)CNCCc1nc[nH]c1
• Canonical SMILES: Clc1ccc(c(c1)F)c1ccc(o1)CNCCc1c[nH]cn1
• InChI: InChI=1S/C16H15ClFN3O/c17-11-1-3-14(15(18)7-11)16-4-2-13(22-16)9-19-6-5-12-8-20-10-21-12/h1-4,7-8,10,19H,5-6,9H2,(H,20,21)
• InChIKey: KDLOZMYIPCYDPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl}[2-(1H-imidazol-4-yl)ethyl]amine
• IUPAC传统名: {[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl}[2-(1H-imidazol-4-yl)ethyl]amine
• 别名: N-{[5-(4-chloro-2-fluorophenyl)-2-furyl]methyl}-2-(1H-imidazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.453777
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.53814584
• LogD (pH = 7.4): 1.5837556
• Log P: 2.830302
• 摩尔折射率: 83.4764 cm^3
• 极化性: 33.05651 Å^3
• 极化表面积: 53.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.34
• LOG S: -3.37
• 极化表面积: 53.85 Å^2
• 可自由旋转的化学键: 6