2-{3-[4-(morpholin-4-yl)butoxy]phenyl}-1H-1,3-benzodiazole

• ChemBase ID: 482376
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: c1(nc2c([nH]1)cccc2)c1cc(OCCCCN2CCOCC2)ccc1
• Canonical SMILES: O1CCN(CC1)CCCCOc1cccc(c1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-2-9-20-19(8-1)22-21(23-20)17-6-5-7-18(16-17)26-13-4-3-10-24-11-14-25-15-12-24/h1-2,5-9,16H,3-4,10-15H2,(H,22,23)
• InChIKey: HCISPCGKASCEJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(morpholin-4-yl)butoxy]phenyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{3-[4-(morpholin-4-yl)butoxy]phenyl}-1H-1,3-benzodiazole
• Synonyms: 2-[3-(4-morpholin-4-ylbutoxy)phenyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.448096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3281693
• LogD (pH = 7.4): 3.119793
• Log P: 3.5040696
• Molar Refractivity: 113.1369 cm^3
• Polarizability: 41.860577 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.22
• LOG S: -4.36
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 7