1-(pentan-3-yl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 630057
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)C(CC)CC
• Canonical SMILES: CCC(N1CCCC1C(=O)Nc1ccccc1Oc1cccnc1)CC
• InChI: InChI=1S/C21H27N3O2/c1-3-16(4-2)24-14-8-11-19(24)21(25)23-18-10-5-6-12-20(18)26-17-9-7-13-22-15-17/h5-7,9-10,12-13,15-16,19H,3-4,8,11,14H2,1-2H3,(H,23,25)
• InChIKey: KKBOGDFCDDVVCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pentan-3-yl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(pentan-3-yl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(1-ethylpropyl)-N-[2-(3-pyridinyloxy)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Log P: 3.821251
• Molar Refractivity: 103.9356 cm^3
• Polarizability: 40.172493 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.799667
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1133521
• LogD (pH = 7.4): 2.9326196

供应商提供(Chembridge)

• Log P: 3.75
• LOG S: -3.35
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1