N-[2-(2-fluorophenoxy)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 692386
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: N1(C(=O)CC(C1)C(=O)NCCOc1c(F)cccc1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCOc1ccccc1F
• InChI: InChI=1S/C19H20FN3O3/c20-16-6-1-2-7-17(16)26-10-9-22-19(25)14-11-18(24)23(12-14)13-15-5-3-4-8-21-15/h1-8,14H,9-13H2,(H,22,25)
• InChIKey: ZMCOSHQFEBQPEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenoxy)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenoxy)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(2-fluorophenoxy)ethyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.5118265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79679006
• LogD (pH = 7.4): 0.81424874
• Log P: 0.8144763
• 摩尔折射率: 92.6615 cm^3
• 极化性: 35.828876 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -2.07
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7