2-(5-oxopyrrolidin-2-yl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide

• ChemBase ID: 716479
• Molecular Formular: C19H18F3N3O3
• Molecular Mass: 393.3597296
• Monoisotopic Mass: 393.13002611
• SMILES: C(c1cc(Oc2c(CNC(=O)CC3NC(=O)CC3)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(CC1CCC(=O)N1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H18F3N3O3/c20-19(21,22)13-4-1-5-15(9-13)28-18-12(3-2-8-23-18)11-24-17(27)10-14-6-7-16(26)25-14/h1-5,8-9,14H,6-7,10-11H2,(H,24,27)(H,25,26)
• InChIKey: ZCOLDWNOVUBFKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-oxopyrrolidin-2-yl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide
• IUPAC Traditional name: 2-(5-oxopyrrolidin-2-yl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide
• Synonyms: 2-(5-oxo-2-pyrrolidinyl)-N-({2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.20822
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0912158
• LogD (pH = 7.4): 2.0912797
• Log P: 2.0912812
• Molar Refractivity: 94.4147 cm^3
• Polarizability: 35.502186 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -3.9
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 6