4-({2-[3-(1-methyl-1H-imidazole-2-carbonyl)phenyl]phenyl}methyl)morpholine

• ChemBase ID: 496017
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(C(=O)c2cc(c3c(CN4CCOCC4)cccc3)ccc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C(=O)c1cccc(c1)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C22H23N3O2/c1-24-10-9-23-22(24)21(26)18-7-4-6-17(15-18)20-8-3-2-5-19(20)16-25-11-13-27-14-12-25/h2-10,15H,11-14,16H2,1H3
• InChIKey: NFEZDYNWCHOCFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[3-(1-methyl-1H-imidazole-2-carbonyl)phenyl]phenyl}methyl)morpholine
• IUPAC Traditional name: 4-({2-[3-(1-methylimidazole-2-carbonyl)phenyl]phenyl}methyl)morpholine
• Synonyms: (1-methyl-1H-imidazol-2-yl)[2'-(morpholin-4-ylmethyl)biphenyl-3-yl]methanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.094234
• LogD (pH = 7.4): 3.2145042
• Log P: 3.2854714
• Molar Refractivity: 106.7156 cm^3
• Polarizability: 42.235176 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: 4
• H Donor: 0
• Log P: 3.12
• LOG S: -3.49
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5