1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase ID: 397947
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: N1(C(=O)CC(n2c(ncc2)C)C)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)CC(n1ccnc1C)C
• InChI: InChI=1S/C19H25N3O2/c1-13-6-5-7-14(2)19(13)24-17-11-21(12-17)18(23)10-15(3)22-9-8-20-16(22)4/h5-9,15,17H,10-12H2,1-4H3
• InChIKey: KAXQHSZBNYJKER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one
• Synonyms: 1-{3-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-1-methyl-3-oxopropyl}-2-methyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.523487
• LogD (pH = 7.4): 2.2987223
• Log P: 2.5326316
• Molar Refractivity: 93.5044 cm^3
• Polarizability: 36.077496 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.24
• LOG S: -3.5
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5