1-[(4-fluorophenyl)methyl]-4-({[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}amino)pyrrolidin-2-one

• ChemBase编号: 832341
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: N1(C(=O)CC(C1)NCc1n(c2ccc(cc2)OC)ccn1)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CNC1CC(=O)N(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H23FN4O2/c1-29-20-8-6-19(7-9-20)27-11-10-24-21(27)13-25-18-12-22(28)26(15-18)14-16-2-4-17(23)5-3-16/h2-11,18,25H,12-15H2,1H3
• InChIKey: DZYITPLCKYISQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-({[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}amino)pyrrolidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-({[1-(4-methoxyphenyl)imidazol-2-yl]methyl}amino)pyrrolidin-2-one
• 别名: 1-(4-fluorobenzyl)-4-({[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}amino)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8146472
• LogD (pH = 7.4): 2.1621065
• Log P: 2.321077
• 摩尔折射率: 117.9744 cm^3
• 极化性: 42.224907 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.13
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6