1-[2-(4-methoxyphenyl)ethyl]-4-{[5-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-2-one

• ChemBase编号: 626367
• 分子式: C19H20F3N3O2
• 平均质量: 379.3762096
• 单一同位素质量: 379.15076156
• SMILES: N1(C(=O)CC(C1)Nc1ncc(C(F)(F)F)cc1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)Nc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N3O2/c1-27-16-5-2-13(3-6-16)8-9-25-12-15(10-18(25)26)24-17-7-4-14(11-23-17)19(20,21)22/h2-7,11,15H,8-10,12H2,1H3,(H,23,24)
• InChIKey: GXGCZFFGAVTWNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-4-{[5-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-4-{[5-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-2-one
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-4-{[5-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.578676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.552263
• LogD (pH = 7.4): 2.7954807
• Log P: 2.7997682
• 摩尔折射率: 96.3137 cm^3
• 极化性: 35.29876 Å^3
• 极化表面积: 54.46 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: 3.47
• LOG S: -4.93
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7