1-{3-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propyl}-5-methyl-1H-1,2,3,4-tetrazole

• ChemBase ID: 582838
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c12c(noc1CCN(C2)CCCn1nnnc1C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CCCn1nnnc1C)CC2
• InChI: InChI=1S/C18H22N6O2/c1-13-19-21-22-24(13)9-4-8-23-10-7-17-16(12-23)18(20-26-17)14-5-3-6-15(11-14)25-2/h3,5-6,11H,4,7-10,12H2,1-2H3
• InChIKey: YNDYXMZHLBVLKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propyl}-5-methyl-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-{3-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propyl}-5-methyl-1,2,3,4-tetrazole
• Synonyms: 3-(3-methoxyphenyl)-5-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.3184562
• LogD (pH = 7.4): 0.45398945
• Log P: 1.2499918
• Molar Refractivity: 111.4393 cm^3
• Polarizability: 37.889797 Å^3
• Polar Surface Area: 82.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.74
• LOG S: -1.41
• Polar Surface Area: 82.1 Å^2
• Rotatable Bonds: 6