1-{3-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 486047
• Molecular Formular: C19H19FN4O2
• Molecular Mass: 354.3781632
• Monoisotopic Mass: 354.14920409
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCn2c(=O)cccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)CCn1ccccc1=O
• InChI: InChI=1S/C19H19FN4O2/c20-13-6-7-14-15(12-13)22-19(21-14)16-4-3-10-24(16)18(26)8-11-23-9-2-1-5-17(23)25/h1-2,5-7,9,12,16H,3-4,8,10-11H2,(H,21,22)
• InChIKey: YJQSAMWPFMDSBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467271
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3310739
• LogD (pH = 7.4): 1.4386866
• Log P: 1.440297
• Molar Refractivity: 95.6944 cm^3
• Polarizability: 36.88122 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.13
• LOG S: -2.75
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4