5-{5-[5-(morpholin-4-ylmethyl)furan-3-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole

• ChemBase ID: 611031
• Molecular Formular: C18H17N5O3
• Molecular Mass: 351.35928
• Monoisotopic Mass: 351.13313943
• SMILES: n1c(c2cc(oc2)CN2CCOCC2)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: O1CCN(CC1)Cc1occ(c1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C18H17N5O3/c1-2-15-16(20-11-19-15)8-12(1)17-21-18(26-22-17)13-7-14(25-10-13)9-23-3-5-24-6-4-23/h1-2,7-8,10-11H,3-6,9H2,(H,19,20)
• InChIKey: CZKFPABHVWBFTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5-[5-(morpholin-4-ylmethyl)furan-3-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-{5-[5-(morpholin-4-ylmethyl)furan-3-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
• Synonyms: 5-{5-[5-(4-morpholinylmethyl)-3-furyl]-1,2,4-oxadiazol-3-yl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5082655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1380665
• LogD (pH = 7.4): 2.1590998
• Log P: 2.1919253
• Molar Refractivity: 116.1054 cm^3
• Polarizability: 37.885326 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.43
• LOG S: -1.97
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 4