4-(1H-imidazole-5-carbonyl)-2-[(4-methoxyphenyl)methyl]morpholine

• ChemBase ID: 843971
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: C(=O)(c1[nH]cnc1)N1CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)C(=O)c1cnc[nH]1
• InChI: InChI=1S/C16H19N3O3/c1-21-13-4-2-12(3-5-13)8-14-10-19(6-7-22-14)16(20)15-9-17-11-18-15/h2-5,9,11,14H,6-8,10H2,1H3,(H,17,18)
• InChIKey: ZECIVPGBJWACLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazole-5-carbonyl)-2-[(4-methoxyphenyl)methyl]morpholine
• IUPAC Traditional name: 4-(3H-imidazole-4-carbonyl)-2-[(4-methoxyphenyl)methyl]morpholine
• Synonyms: 4-(1H-imidazol-5-ylcarbonyl)-2-(4-methoxybenzyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.442417
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.62639433
• LogD (pH = 7.4): 0.763525
• Log P: 0.769499
• Molar Refractivity: 82.3376 cm^3
• Polarizability: 31.286594 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.04
• LOG S: -3.11
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3