2-({[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl]amino)ethan-1-ol

• ChemBase编号: 487080
• 分子式: C18H19ClFN3O2
• 平均质量: 363.8137632
• 单一同位素质量: 363.11498276
• SMILES: c1(c2c(cc(cc2)Cl)F)oc(cc1)CN(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(Cc1nccn1C)Cc1ccc(o1)c1ccc(cc1F)Cl
• InChI: InChI=1S/C18H19ClFN3O2/c1-22-7-6-21-18(22)12-23(8-9-24)11-14-3-5-17(25-14)15-4-2-13(19)10-16(15)20/h2-7,10,24H,8-9,11-12H2,1H3
• InChIKey: MHAMFKBHRSDKIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl]amino)ethan-1-ol
• IUPAC传统名: 2-({[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl}[(1-methylimidazol-2-yl)methyl]amino)ethanol
• 别名: 2-{{[5-(4-chloro-2-fluorophenyl)-2-furyl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.59167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4702735
• LogD (pH = 7.4): 2.4483404
• Log P: 2.501606
• 摩尔折射率: 95.1099 cm^3
• 极化性: 37.365345 Å^3
• 极化表面积: 54.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.54
• 极化表面积: 54.43 Å^2
• 可自由旋转的化学键: 7