N-(1H-1,3-benzodiazol-2-ylmethyl)-3-[(4-fluorophenyl)formamido]-N-methylpropanamide

• ChemBase ID: 464702
• Molecular Formular: C19H19FN4O2
• Molecular Mass: 354.3781632
• Monoisotopic Mass: 354.14920409
• SMILES: c1(nc2c([nH]1)cccc2)CN(C(=O)CCNC(=O)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCC(=O)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H19FN4O2/c1-24(12-17-22-15-4-2-3-5-16(15)23-17)18(25)10-11-21-19(26)13-6-8-14(20)9-7-13/h2-9H,10-12H2,1H3,(H,21,26)(H,22,23)
• InChIKey: MVFWJVZGZJBNQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)-3-[(4-fluorophenyl)formamido]-N-methylpropanamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)-3-[(4-fluorophenyl)formamido]-N-methylpropanamide
• Synonyms: N-{3-[(1H-benzimidazol-2-ylmethyl)(methyl)amino]-3-oxopropyl}-4-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.46917
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5050707
• LogD (pH = 7.4): 1.6277006
• Log P: 1.6295674
• Molar Refractivity: 95.4992 cm^3
• Polarizability: 37.14203 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.15
• LOG S: -3.62
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6