N-(3-{[butyl(pyridin-3-ylmethyl)carbamoyl]amino}-4-fluorophenyl)propanamide

• ChemBase ID: 620214
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: C(=O)(Nc1cc(NC(=O)CC)ccc1F)N(Cc1cnccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)Nc1cc(ccc1F)NC(=O)CC)Cc1cccnc1
• InChI: InChI=1S/C20H25FN4O2/c1-3-5-11-25(14-15-7-6-10-22-13-15)20(27)24-18-12-16(8-9-17(18)21)23-19(26)4-2/h6-10,12-13H,3-5,11,14H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: MJBAALDAVQLTNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[butyl(pyridin-3-ylmethyl)carbamoyl]amino}-4-fluorophenyl)propanamide
• IUPAC Traditional name: N-(3-{[butyl(pyridin-3-ylmethyl)carbamoyl]amino}-4-fluorophenyl)propanamide
• Synonyms: N-[3-({[butyl(pyridin-3-ylmethyl)amino]carbonyl}amino)-4-fluorophenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.291114
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1641803
• LogD (pH = 7.4): 3.2353487
• Log P: 3.2364106
• Molar Refractivity: 105.4267 cm^3
• Polarizability: 38.79858 Å^3
• Polar Surface Area: 74.33 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: 3.08
• LOG S: -3.25
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8