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

• ChemBase编号: 343388
• 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)Cc1cnccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1cccnc1)NCCOc1ccccc1F
• InChI: InChI=1S/C19H20FN3O3/c20-16-5-1-2-6-17(16)26-9-8-22-19(25)15-10-18(24)23(13-15)12-14-4-3-7-21-11-14/h1-7,11,15H,8-10,12-13H2,(H,22,25)
• InChIKey: DNSLTVKVOXKPDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.73300445
• 摩尔折射率: 93.1837 cm^3
• 极化性: 35.828056 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
• Acid pKa: 14.5061455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6607301
• LogD (pH = 7.4): 0.73199475

Provided by Chembridge

• 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
• 质子受体: 4
• 质子供体: 1