N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-(pyridin-3-yl)propanamide

• ChemBase ID: 616669
• Molecular Formular: C16H15FN4O
• Molecular Mass: 298.3149032
• Monoisotopic Mass: 298.12298934
• SMILES: n1c([nH]c2c1cc(cc2)F)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(CCc1cccnc1)NCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C16H15FN4O/c17-12-4-5-13-14(8-12)21-15(20-13)10-19-16(22)6-3-11-2-1-7-18-9-11/h1-2,4-5,7-9H,3,6,10H2,(H,19,22)(H,20,21)
• InChIKey: YESULKQFGKOMBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-(pyridin-3-yl)propanamide
• IUPAC Traditional name: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-(pyridin-3-yl)propanamide
• Synonyms: N-[(5-fluoro-1H-benzimidazol-2-yl)methyl]-3-pyridin-3-ylpropanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.17
• LOG S: -1.07
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 79.5951 cm^3
• Polarizability: 31.561432 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.523324
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2610711
• LogD (pH = 7.4): 1.4779736
• Log P: 1.4812235