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

• ChemBase ID: 324574
• Molecular Formular: C12H14FN3O2
• Molecular Mass: 251.2568632
• Monoisotopic Mass: 251.10700492
• SMILES: n1c([nH]c2c1cc(cc2)F)CNC(=O)CCOC
• Canonical SMILES: COCCC(=O)NCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C12H14FN3O2/c1-18-5-4-12(17)14-7-11-15-9-3-2-8(13)6-10(9)16-11/h2-3,6H,4-5,7H2,1H3,(H,14,17)(H,15,16)
• InChIKey: RUCWXFVBKLUQJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.525208
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.35463813
• LogD (pH = 7.4): 0.48095107
• Log P: 0.48287863
• Molar Refractivity: 63.5819 cm^3
• Polarizability: 25.42934 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.55
• LOG S: -1.5
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5