4-{[(5-methylfuran-2-yl)methyl]amino}-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 735079
• 分子式: C18H19F3N2O2
• 平均质量: 352.3508696
• 单一同位素质量: 352.13986252
• SMILES: N1(C(=O)CC(C1)NCc1oc(cc1)C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: Cc1ccc(o1)CNC1CN(C(=O)C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O2/c1-12-6-7-15(25-12)9-22-14-8-17(24)23(11-14)10-13-4-2-3-5-16(13)18(19,20)21/h2-7,14,22H,8-11H2,1H3
• InChIKey: PKRWTENDUJAQQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(5-methylfuran-2-yl)methyl]amino}-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 4-{[(5-methylfuran-2-yl)methyl]amino}-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 4-{[(5-methyl-2-furyl)methyl]amino}-1-[2-(trifluoromethyl)benzyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.714875
• LogD (pH = 7.4): 2.3168857
• Log P: 2.637372
• 摩尔折射率: 87.5337 cm^3
• 极化性: 32.684216 Å^3
• 极化表面积: 45.48 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: 1
• Log P: 3.94
• LOG S: -3.13
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5