N-(2-fluorophenyl)-3-({[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}amino)propanamide

• ChemBase编号: 523295
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: N1(C(=O)CCC1)c1ccc(cc1)CNCCC(=O)Nc1c(F)cccc1
• Canonical SMILES: O=C(Nc1ccccc1F)CCNCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C20H22FN3O2/c21-17-4-1-2-5-18(17)23-19(25)11-12-22-14-15-7-9-16(10-8-15)24-13-3-6-20(24)26/h1-2,4-5,7-10,22H,3,6,11-14H2,(H,23,25)
• InChIKey: JQFWAIQVRKKTDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-3-({[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}amino)propanamide
• IUPAC传统名: N-(2-fluorophenyl)-3-({[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}amino)propanamide
• 别名: N-(2-fluorophenyl)-3-{[4-(2-oxopyrrolidin-1-yl)benzyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 11.939606
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8906251
• LogD (pH = 7.4): 0.57310206
• Log P: 2.152374
• 摩尔折射率: 99.4579 cm^3
• 极化性: 37.502216 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.99
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7