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

• ChemBase ID: 828620
• Molecular Formular: C18H18FN3O2
• Molecular Mass: 327.3528232
• Monoisotopic Mass: 327.13830505
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCC2)c(oc(c1)C)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C18H18FN3O2/c1-10-8-13(11(2)24-10)18(23)22-7-3-4-16(22)17-20-14-6-5-12(19)9-15(14)21-17/h5-6,8-9,16H,3-4,7H2,1-2H3,(H,20,21)
• InChIKey: PNUQCTYBFFDNQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466995
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5457938
• LogD (pH = 7.4): 2.6533504
• Log P: 2.65496
• Molar Refractivity: 88.0954 cm^3
• Polarizability: 33.774765 Å^3
• Polar Surface Area: 62.13 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: 2.66
• LOG S: -3.86
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2