N-(2-{4-[(2-methylphenyl)methyl]morpholin-2-yl}ethyl)-1,3-oxazole-5-carboxamide

• ChemBase ID: 576368
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(C(=O)NCCC2OCCN(Cc3c(C)cccc3)C2)ocnc1
• Canonical SMILES: Cc1ccccc1CN1CCOC(C1)CCNC(=O)c1cnco1
• InChI: InChI=1S/C18H23N3O3/c1-14-4-2-3-5-15(14)11-21-8-9-23-16(12-21)6-7-20-18(22)17-10-19-13-24-17/h2-5,10,13,16H,6-9,11-12H2,1H3,(H,20,22)
• InChIKey: HHHFNRZNCKHQRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-[(2-methylphenyl)methyl]morpholin-2-yl}ethyl)-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: N-(2-{4-[(2-methylphenyl)methyl]morpholin-2-yl}ethyl)-1,3-oxazole-5-carboxamide
• Synonyms: N-{2-[4-(2-methylbenzyl)morpholin-2-yl]ethyl}-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.489438
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8693376
• LogD (pH = 7.4): 0.74401915
• Log P: 1.0672201
• Molar Refractivity: 91.903 cm^3
• Polarizability: 34.899265 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.6
• LOG S: -2.11
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6