3-[(4-fluorophenyl)formamido]-N-[(3S)-2-oxoazepan-3-yl]propanamide

• ChemBase ID: 574426
• Molecular Formular: C16H20FN3O3
• Molecular Mass: 321.3467032
• Monoisotopic Mass: 321.14886974
• SMILES: C1(=O)[C@@H](NC(=O)CCNC(=O)c2ccc(cc2)F)CCCCN1
• Canonical SMILES: O=C(N[C@H]1CCCCNC1=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H20FN3O3/c17-12-6-4-11(5-7-12)15(22)19-10-8-14(21)20-13-3-1-2-9-18-16(13)23/h4-7,13H,1-3,8-10H2,(H,18,23)(H,19,22)(H,20,21)/t13-/m0/s1
• InChIKey: UOZMOTYCHCPKOL-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)formamido]-N-[(3S)-2-oxoazepan-3-yl]propanamide
• IUPAC Traditional name: 3-[(4-fluorophenyl)formamido]-N-[(3S)-2-oxoazepan-3-yl]propanamide
• Synonyms: 4-fluoro-N-(3-oxo-3-{[(3S)-2-oxoazepan-3-yl]amino}propyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.826472
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.27903238
• LogD (pH = 7.4): 0.27901837
• Log P: 0.2790328
• Molar Refractivity: 82.4432 cm^3
• Polarizability: 31.187023 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.12
• LOG S: -2.5
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 5