4-[3-(1H-imidazol-2-yl)benzoyl]-2-[(4-methoxyphenyl)methyl]morpholine

• ChemBase ID: 610281
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)C(=O)c1cccc(c1)c1[nH]ccn1
• InChI: InChI=1S/C22H23N3O3/c1-27-19-7-5-16(6-8-19)13-20-15-25(11-12-28-20)22(26)18-4-2-3-17(14-18)21-23-9-10-24-21/h2-10,14,20H,11-13,15H2,1H3,(H,23,24)
• InChIKey: HXHHCQHZLGCMQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-imidazol-2-yl)benzoyl]-2-[(4-methoxyphenyl)methyl]morpholine
• IUPAC Traditional name: 4-[3-(1H-imidazol-2-yl)benzoyl]-2-[(4-methoxyphenyl)methyl]morpholine
• Synonyms: 4-[3-(1H-imidazol-2-yl)benzoyl]-2-(4-methoxybenzyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.624102
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2099612
• LogD (pH = 7.4): 2.8457654
• Log P: 2.874268
• Molar Refractivity: 117.5617 cm^3
• Polarizability: 41.519226 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -3.55
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5