N-[2-(4-fluorophenoxy)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 719318
• 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)NCCOc1ccc(F)cc1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCOc1ccc(cc1)F
• InChI: InChI=1S/C19H20FN3O3/c20-16-3-5-17(6-4-16)26-9-8-22-19(25)15-10-18(24)23(13-15)12-14-2-1-7-21-11-14/h1-7,11,15H,8-10,12-13H2,(H,22,25)
• InChIKey: WKNIOYNMHJCXPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenoxy)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenoxy)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(4-fluorophenoxy)ethyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.495137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6607301
• LogD (pH = 7.4): 0.73199475
• Log P: 0.73300445
• 摩尔折射率: 93.1837 cm^3
• 极化性: 35.827553 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: 0.43
• LOG S: -0.87
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7