3-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase ID: 352903
• Molecular Formular: C23H19FN4O2
• Molecular Mass: 402.4209632
• Monoisotopic Mass: 402.14920409
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCC2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C23H19FN4O2/c24-15-8-10-18-19(13-15)26-21(25-18)20-7-4-12-28(20)23(30)16-9-11-17(27-22(16)29)14-5-2-1-3-6-14/h1-3,5-6,8-11,13,20H,4,7,12H2,(H,25,26)(H,27,29)
• InChIKey: YHRHEXSFYVVTTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-6-phenyl-1H-pyridin-2-one
• Synonyms: 3-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-6-phenyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.090323
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.277597
• LogD (pH = 7.4): 2.3844118
• Log P: 2.3867724
• Molar Refractivity: 111.7711 cm^3
• Polarizability: 42.847855 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.23
• LOG S: -4.04
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 3