3-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]quinoline

• ChemBase ID: 323613
• Molecular Formular: C21H17FN4O
• Molecular Mass: 360.3842832
• Monoisotopic Mass: 360.1386394
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2cc3c(nc2)cccc3)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C21H17FN4O/c22-15-7-8-17-18(11-15)25-20(24-17)19-6-3-9-26(19)21(27)14-10-13-4-1-2-5-16(13)23-12-14/h1-2,4-5,7-8,10-12,19H,3,6,9H2,(H,24,25)
• InChIKey: NHYHTAJINCXDEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]quinoline
• IUPAC Traditional name: 3-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]quinoline
• Synonyms: 3-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1627436
• LogD (pH = 7.4): 3.27162
• Log P: 3.2732463
• Molar Refractivity: 99.2039 cm^3
• Polarizability: 39.976933 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.49
• LOG S: -5.06
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2