N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-3-[(4-fluorophenyl)formamido]propanamide

• ChemBase ID: 529489
• Molecular Formular: C18H23FN4O2
• Molecular Mass: 346.3992232
• Monoisotopic Mass: 346.18050422
• SMILES: n1(c(ncc1)CC)CCCNC(=O)CCNC(=O)c1ccc(cc1)F
• Canonical SMILES: CCc1nccn1CCCNC(=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4O2/c1-2-16-20-11-13-23(16)12-3-9-21-17(24)8-10-22-18(25)14-4-6-15(19)7-5-14/h4-7,11,13H,2-3,8-10,12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: KFSMWMWBDUISGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-3-[(4-fluorophenyl)formamido]propanamide
• IUPAC Traditional name: N-[3-(2-ethylimidazol-1-yl)propyl]-3-[(4-fluorophenyl)formamido]propanamide
• Synonyms: N-(3-{[3-(2-ethyl-1H-imidazol-1-yl)propyl]amino}-3-oxopropyl)-4-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5080385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.11800818
• LogD (pH = 7.4): 0.9144558
• Log P: 1.1124809
• Molar Refractivity: 93.6259 cm^3
• Polarizability: 35.135715 Å^3
• Polar Surface Area: 76.02 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: 1.8
• LOG S: -3.26
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 9