3-[(2-fluorophenyl)formamido]-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]propanamide

• ChemBase ID: 540501
• Molecular Formular: C21H21FN4O2
• Molecular Mass: 380.4154432
• Monoisotopic Mass: 380.16485415
• SMILES: c1(C(=O)NCCC(=O)NC(Cn2cncc2)c2ccccc2)c(F)cccc1
• Canonical SMILES: O=C(NC(c1ccccc1)Cn1cncc1)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C21H21FN4O2/c22-18-9-5-4-8-17(18)21(28)24-11-10-20(27)25-19(14-26-13-12-23-15-26)16-6-2-1-3-7-16/h1-9,12-13,15,19H,10-11,14H2,(H,24,28)(H,25,27)
• InChIKey: VZHXXLURNJQDDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.765505
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4820088
• LogD (pH = 7.4): 1.9464123
• Log P: 2.0131607
• Molar Refractivity: 103.9757 cm^3
• Polarizability: 39.252384 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.95
• LOG S: -3.64
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 8