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

• ChemBase ID: 364797
• Molecular Formular: C15H16FN5O
• Molecular Mass: 301.3188432
• Monoisotopic Mass: 301.13388838
• SMILES: n1c([nH]c2c1cc(cc2)F)CNC(=O)CCn1c(ncc1)C
• Canonical SMILES: O=C(CCn1ccnc1C)NCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C15H16FN5O/c1-10-17-5-7-21(10)6-4-15(22)18-9-14-19-12-3-2-11(16)8-13(12)20-14/h2-3,5,7-8H,4,6,9H2,1H3,(H,18,22)(H,19,20)
• InChIKey: YGLRPINCLCQJPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 0.5
• LOG S: -1.82

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.528111
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5808649
• LogD (pH = 7.4): 0.31420282
• Log P: 0.55984575
• Molar Refractivity: 78.9196 cm^3
• Polarizability: 31.055983 Å^3
• Polar Surface Area: 75.6 Å^2