1-[2-({2-[1-(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-imidazol-1-yl}methyl)morpholin-4-yl]ethan-1-one

• ChemBase ID: 684260
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c1(c2n(CC3CN(C(=O)C)CCO3)ccn2)n(c2ccc(cc2)OC)ccn1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1c1nccn1CC1OCCN(C1)C(=O)C
• InChI: InChI=1S/C20H23N5O3/c1-15(26)23-11-12-28-18(13-23)14-24-9-7-21-19(24)20-22-8-10-25(20)16-3-5-17(27-2)6-4-16/h3-10,18H,11-14H2,1-2H3
• InChIKey: VVKGSJIRPLYVCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({2-[1-(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-imidazol-1-yl}methyl)morpholin-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-({2-[1-(4-methoxyphenyl)imidazol-2-yl]imidazol-1-yl}methyl)morpholin-4-yl]ethanone
• Synonyms: 1-[(4-acetylmorpholin-2-yl)methyl]-1'-(4-methoxyphenyl)-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.086196
• LogD (pH = 7.4): 1.1718361
• Log P: 1.1730657
• Molar Refractivity: 134.4231 cm^3
• Polarizability: 40.40987 Å^3
• Polar Surface Area: 74.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.45
• LOG S: -4.07
• Polar Surface Area: 74.41 Å^2
• Rotatable Bonds: 5