1-[3-(2-ethylphenoxy)azetidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 736752
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: N1(C(=O)CCCn2ncnc2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C17H22N4O2/c1-2-14-6-3-4-7-16(14)23-15-10-20(11-15)17(22)8-5-9-21-13-18-12-19-21/h3-4,6-7,12-13,15H,2,5,8-11H2,1H3
• InChIKey: IEWIFAHUJKKXMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: 1-{4-[3-(2-ethylphenoxy)-1-azetidinyl]-4-oxobutyl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8486897
• LogD (pH = 7.4): 1.8489317
• Log P: 1.8489348
• Molar Refractivity: 99.1857 cm^3
• Polarizability: 33.51116 Å^3
• Polar Surface Area: 60.25 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 1.45
• LOG S: -2.73
• Polar Surface Area: 60.25 Å^2