1-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one

• ChemBase ID: 757246
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CC(C1)OCc1c(C)cccc1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C20H27N3O2/c1-14(2)19-21-9-10-23(19)16(4)20(24)22-11-18(12-22)25-13-17-8-6-5-7-15(17)3/h5-10,14,16,18H,11-13H2,1-4H3
• InChIKey: VUENWDTXUPWVMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one
• IUPAC Traditional name: 2-(2-isopropylimidazol-1-yl)-1-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}propan-1-one
• Synonyms: 2-isopropyl-1-(1-methyl-2-{3-[(2-methylbenzyl)oxy]-1-azetidinyl}-2-oxoethyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2606707
• LogD (pH = 7.4): 3.0787466
• Log P: 3.2113569
• Molar Refractivity: 98.1442 cm^3
• Polarizability: 38.00354 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: 2.77
• LOG S: -4.05
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6