N-cyclohexyl-3-{[(4-fluoro-3-methoxyphenyl)carbamoyl]amino}propanamide

• ChemBase ID: 524240
• Molecular Formular: C17H24FN3O3
• Molecular Mass: 337.3891632
• Monoisotopic Mass: 337.18016986
• SMILES: C(=O)(Nc1cc(c(cc1)F)OC)NCCC(=O)NC1CCCCC1
• Canonical SMILES: COc1cc(ccc1F)NC(=O)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C17H24FN3O3/c1-24-15-11-13(7-8-14(15)18)21-17(23)19-10-9-16(22)20-12-5-3-2-4-6-12/h7-8,11-12H,2-6,9-10H2,1H3,(H,20,22)(H2,19,21,23)
• InChIKey: FMEKJPNKRBPRLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-{[(4-fluoro-3-methoxyphenyl)carbamoyl]amino}propanamide
• IUPAC Traditional name: N-cyclohexyl-3-{[(4-fluoro-3-methoxyphenyl)carbamoyl]amino}propanamide
• Synonyms: N~1~-cyclohexyl-N~3~-{[(4-fluoro-3-methoxyphenyl)amino]carbonyl}-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.440143
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0171173
• LogD (pH = 7.4): 2.017117
• Log P: 2.0171175
• Molar Refractivity: 89.6911 cm^3
• Polarizability: 33.80211 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.82
• LOG S: -4.07
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6