N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 787968
• Molecular Formular: C18H19FN4O2
• Molecular Mass: 342.3674632
• Monoisotopic Mass: 342.14920409
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCCNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C18H19FN4O2/c1-10-8-13(18(25)21-11(10)2)17(24)20-7-3-4-16-22-14-6-5-12(19)9-15(14)23-16/h5-6,8-9H,3-4,7H2,1-2H3,(H,20,24)(H,21,25)(H,22,23)
• InChIKey: LFJWGGXUSFDZAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.952835
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.9774447
• LogD (pH = 7.4): 1.2142825
• Log P: 1.218546
• Molar Refractivity: 93.4605 cm^3
• Polarizability: 35.76728 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.45
• LOG S: -2.94
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 5