4-({[4-(difluoromethoxy)phenyl]methyl}amino)-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 535146
• 分子式: C19H19F3N2O2
• 平均质量: 364.3615696
• 单一同位素质量: 364.13986252
• SMILES: N1(C(=O)CC(C1)NCc1ccc(OC(F)F)cc1)Cc1cc(F)ccc1
• Canonical SMILES: FC(Oc1ccc(cc1)CNC1CC(=O)N(C1)Cc1cccc(c1)F)F
• InChI: InChI=1S/C19H19F3N2O2/c20-15-3-1-2-14(8-15)11-24-12-16(9-18(24)25)23-10-13-4-6-17(7-5-13)26-19(21)22/h1-8,16,19,23H,9-12H2
• InChIKey: AUJWWKAMTFWVDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[4-(difluoromethoxy)phenyl]methyl}amino)-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 4-({[4-(difluoromethoxy)phenyl]methyl}amino)-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one
• 别名: 4-{[4-(difluoromethoxy)benzyl]amino}-1-(3-fluorobenzyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6115071
• LogD (pH = 7.4): 2.2868755
• Log P: 3.4115043
• 摩尔折射率: 90.7079 cm^3
• 极化性: 34.648357 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 3.89
• LOG S: -3.41
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6