1-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one

• ChemBase编号: 378899
• 分子式: C23H24ClF3N4O
• 平均质量: 464.9110696
• 单一同位素质量: 464.15907375
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCN1C(=O)CCC1CCNCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCN1C(CCNCc2cccc(c2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C23H24ClF3N4O/c24-17-4-6-19-20(13-17)30-21(29-19)9-11-31-18(5-7-22(31)32)8-10-28-14-15-2-1-3-16(12-15)23(25,26)27/h1-4,6,12-13,18,28H,5,7-11,14H2,(H,29,30)
• InChIKey: KHUVQCPTIBAOHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-5-(2-{[3-(trifluoromethyl)benzyl]amino}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 11.707162
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.59996617
• LogD (pH = 7.4): 1.8357443
• Log P: 3.926667
• 摩尔折射率: 117.3552 cm^3
• 极化性: 45.660976 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.3
• LOG S: -5.51
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 8