1-[3-(2-chlorophenoxy)azetidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase ID: 863031
• Molecular Formular: C17H20ClN3O2
• Molecular Mass: 333.8126
• Monoisotopic Mass: 333.12440458
• SMILES: N1(C(=O)CCCn2c(ncc2)C)CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1Cl)CCCn1ccnc1C
• InChI: InChI=1S/C17H20ClN3O2/c1-13-19-8-10-20(13)9-4-7-17(22)21-11-14(12-21)23-16-6-3-2-5-15(16)18/h2-3,5-6,8,10,14H,4,7,9,11-12H2,1H3
• InChIKey: FDCLRPPPDQBLND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-chlorophenoxy)azetidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[3-(2-chlorophenoxy)azetidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• Synonyms: 1-{4-[3-(2-chlorophenoxy)-1-azetidinyl]-4-oxobutyl}-2-methyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9690102
• LogD (pH = 7.4): 1.7368529
• Log P: 1.9819198
• Molar Refractivity: 88.563 cm^3
• Polarizability: 34.454895 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.74
• LOG S: -3.12
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6