4-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]morpholine

• ChemBase ID: 863671
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c1(c2c(C(=O)N3CCOCC3)cccc2)n(ccn1)C
• Canonical SMILES: O=C(c1ccccc1c1nccn1C)N1CCOCC1
• InChI: InChI=1S/C15H17N3O2/c1-17-7-6-16-14(17)12-4-2-3-5-13(12)15(19)18-8-10-20-11-9-18/h2-7H,8-11H2,1H3
• InChIKey: IMGHWJXHMVBWHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]morpholine
• IUPAC Traditional name: 4-[2-(1-methylimidazol-2-yl)benzoyl]morpholine
• Synonyms: 4-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.69058555
• LogD (pH = 7.4): 1.168706
• Log P: 1.1827141
• Molar Refractivity: 86.9574 cm^3
• Polarizability: 29.333313 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.78
• LOG S: -2.07
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 2