3-[(4-fluorophenyl)formamido]-N-{[1-(phenoxymethyl)cyclopropyl]methyl}propanamide

• ChemBase ID: 786538
• Molecular Formular: C21H23FN2O3
• Molecular Mass: 370.4173232
• Monoisotopic Mass: 370.16927083
• SMILES: C1(CC1)(CNC(=O)CCNC(=O)c1ccc(cc1)F)COc1ccccc1
• Canonical SMILES: O=C(NCC1(CC1)COc1ccccc1)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O3/c22-17-8-6-16(7-9-17)20(26)23-13-10-19(25)24-14-21(11-12-21)15-27-18-4-2-1-3-5-18/h1-9H,10-15H2,(H,23,26)(H,24,25)
• InChIKey: PBQIZRSEVCWSPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)formamido]-N-{[1-(phenoxymethyl)cyclopropyl]methyl}propanamide
• IUPAC Traditional name: 3-[(4-fluorophenyl)formamido]-N-{[1-(phenoxymethyl)cyclopropyl]methyl}propanamide
• Synonyms: 4-fluoro-N-[3-oxo-3-({[1-(phenoxymethyl)cyclopropyl]methyl}amino)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.495432
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.533952
• LogD (pH = 7.4): 2.5339522
• Log P: 2.5339522
• Molar Refractivity: 100.1271 cm^3
• Polarizability: 38.32181 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.6
• LOG S: -4.98
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 9