N-cyclobutyl-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide

• ChemBase ID: 701997
• Molecular Formular: C14H16FN3O
• Molecular Mass: 261.2947432
• Monoisotopic Mass: 261.12774037
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)NC1CCC1
• Canonical SMILES: O=C(NC1CCC1)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C14H16FN3O/c15-9-4-5-11-12(8-9)18-13(17-11)6-7-14(19)16-10-2-1-3-10/h4-5,8,10H,1-3,6-7H2,(H,16,19)(H,17,18)
• InChIKey: VIVKIQUPQVZHQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclobutyl-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide
• IUPAC Traditional name: N-cyclobutyl-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide
• Synonyms: N-cyclobutyl-3-(5-fluoro-1H-benzimidazol-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.900377
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4398186
• LogD (pH = 7.4): 1.6729218
• Log P: 1.677
• Molar Refractivity: 69.05 cm^3
• Polarizability: 27.666523 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.67
• LOG S: -2.53
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4