5-fluoro-2-{1-[5-(methoxymethyl)furan-2-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 686112
• Molecular Formular: C18H18FN3O3
• Molecular Mass: 343.3522232
• Monoisotopic Mass: 343.13321967
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2oc(cc2)COC)CCC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H18FN3O3/c1-24-10-12-5-7-16(25-12)18(23)22-8-2-3-15(22)17-20-13-6-4-11(19)9-14(13)21-17/h4-7,9,15H,2-3,8,10H2,1H3,(H,20,21)
• InChIKey: LAVRFFRQHQPIJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466968
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8624558
• LogD (pH = 7.4): 1.9700068
• Log P: 1.9716161
• Molar Refractivity: 89.1181 cm^3
• Polarizability: 34.640324 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -3.11
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 4