5-fluoro-2-[1-(oxane-4-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 581978
• Molecular Formular: C17H20FN3O2
• Molecular Mass: 317.3580032
• Monoisotopic Mass: 317.15395512
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)C2CCOCC2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)C1CCOCC1
• InChI: InChI=1S/C17H20FN3O2/c18-12-3-4-13-14(10-12)20-16(19-13)15-2-1-7-21(15)17(22)11-5-8-23-9-6-11/h3-4,10-11,15H,1-2,5-9H2,(H,19,20)
• InChIKey: ZDSWUXIAIGIARD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-[1-(oxane-4-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-[1-(oxane-4-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-[1-(tetrahydro-2H-pyran-4-ylcarbonyl)-2-pyrrolidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467267
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5732003
• LogD (pH = 7.4): 1.6808127
• Log P: 1.682423
• Molar Refractivity: 83.3628 cm^3
• Polarizability: 33.165535 Å^3
• Polar Surface Area: 58.22 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: 1.39
• LOG S: -2.7
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2