1-[2-({[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl}amino)ethyl]imidazolidin-2-one

• ChemBase编号: 837240
• 分子式: C16H17ClFN3O2
• 平均质量: 337.7764832
• 单一同位素质量: 337.0993327
• SMILES: c1(c2c(cc(cc2)Cl)F)oc(cc1)CNCCN1C(=O)NCC1
• Canonical SMILES: Clc1ccc(c(c1)F)c1ccc(o1)CNCCN1CCNC1=O
• InChI: InChI=1S/C16H17ClFN3O2/c17-11-1-3-13(14(18)9-11)15-4-2-12(23-15)10-19-5-7-21-8-6-20-16(21)22/h1-4,9,19H,5-8,10H2,(H,20,22)
• InChIKey: SGPHNYPTMAZVDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl}amino)ethyl]imidazolidin-2-one
• IUPAC传统名: 1-[2-({[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl}amino)ethyl]imidazolidin-2-one
• 别名: 1-[2-({[5-(4-chloro-2-fluorophenyl)-2-furyl]methyl}amino)ethyl]imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.814643
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.5117347
• LogD (pH = 7.4): 1.2174001
• Log P: 1.8699589
• 摩尔折射率: 85.6265 cm^3
• 极化性: 33.897114 Å^3
• 极化表面积: 57.51 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: 3.08
• LOG S: -4.3
• 极化表面积: 57.51 Å^2
• 可自由旋转的化学键: 6