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

• ChemBase ID: 669900
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: N1(C(=O)CCCn2c(ncc2)C)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C19H25N3O2/c1-3-16-6-4-7-17(12-16)24-18-13-22(14-18)19(23)8-5-10-21-11-9-20-15(21)2/h4,6-7,9,11-12,18H,3,5,8,10,13-14H2,1-2H3
• InChIKey: YTGKRTDEZACAEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 0
• Log P: 2.18
• LOG S: -3.45
• Polar Surface Area: 47.36 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3229555
• LogD (pH = 7.4): 2.0907984
• Log P: 2.3358653
• Molar Refractivity: 93.4004 cm^3
• Polarizability: 36.152157 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7