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

• ChemBase ID: 571003
• Molecular Formular: C16H19FN4O2
• Molecular Mass: 318.3460632
• Monoisotopic Mass: 318.14920409
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)N2CCOCC2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)N1CCOCC1
• InChI: InChI=1S/C16H19FN4O2/c17-11-3-4-12-13(10-11)19-15(18-12)14-2-1-5-21(14)16(22)20-6-8-23-9-7-20/h3-4,10,14H,1-2,5-9H2,(H,18,19)
• InChIKey: SGKISUBOIXPFBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466141
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0477344
• LogD (pH = 7.4): 1.1551168
• Log P: 1.1567234
• Molar Refractivity: 82.1567 cm^3
• Polarizability: 32.47954 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.15
• LOG S: -2.5
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 1