3-[(2-fluorophenyl)formamido]-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}propanamide

• ChemBase ID: 543289
• Molecular Formular: C19H28FN3O3
• Molecular Mass: 365.4423232
• Monoisotopic Mass: 365.21146999
• SMILES: c1(C(=O)NCCC(=O)NCC2CN(CC2)CCCOC)c(F)cccc1
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C19H28FN3O3/c1-26-12-4-10-23-11-8-15(14-23)13-22-18(24)7-9-21-19(25)16-5-2-3-6-17(16)20/h2-3,5-6,15H,4,7-14H2,1H3,(H,21,25)(H,22,24)
• InChIKey: KOURZPSGKWCDSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)formamido]-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}propanamide
• IUPAC Traditional name: 3-[(2-fluorophenyl)formamido]-N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}propanamide
• Synonyms: 2-fluoro-N-[3-({[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}amino)-3-oxopropyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.253212
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9588735
• LogD (pH = 7.4): -1.6533659
• Log P: 0.41937277
• Molar Refractivity: 99.2306 cm^3
• Polarizability: 37.659126 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.57
• LOG S: -2.35
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 10