2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 865585
• Molecular Formular: C19H19FN4O2
• Molecular Mass: 354.3781632
• Monoisotopic Mass: 354.14920409
• SMILES: N1(C(c2ncccc2)CCC1)C(=O)COCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)COCC(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C19H19FN4O2/c20-13-6-7-14-16(10-13)23-18(22-14)11-26-12-19(25)24-9-3-5-17(24)15-4-1-2-8-21-15/h1-2,4,6-8,10,17H,3,5,9,11-12H2,(H,22,23)
• InChIKey: IGOBWIQGNYYKMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 5-fluoro-2-({2-oxo-2-[2-(2-pyridinyl)-1-pyrrolidinyl]ethoxy}methyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.262709
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5882072
• LogD (pH = 7.4): 1.6743252
• Log P: 1.6755683
• Molar Refractivity: 92.999 cm^3
• Polarizability: 37.057014 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -4.43
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5