(1R,2S)-N1-tert-butyl-N2-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}cyclohexane-1,2-dicarboxamide

• ChemBase ID: 768705
• Molecular Formular: C20H33N3O3
• Molecular Mass: 363.49432
• Monoisotopic Mass: 363.25219193
• SMILES: C(=O)([C@H]1[C@@H](C(=O)NCc2cc(no2)CC(C)C)CCCC1)NC(C)(C)C
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)[C@H]1CCCC[C@H]1C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C20H33N3O3/c1-13(2)10-14-11-15(26-23-14)12-21-18(24)16-8-6-7-9-17(16)19(25)22-20(3,4)5/h11,13,16-17H,6-10,12H2,1-5H3,(H,21,24)(H,22,25)/t16-,17+/m0/s1
• InChIKey: FQCFFGYGOYTZGE-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-N1-tert-butyl-N2-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}cyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1R,2S)-N1-tert-butyl-N2-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}cyclohexane-1,2-dicarboxamide
• Synonyms: (1R*,2S*)-N-(tert-butyl)-N'-[(3-isobutylisoxazol-5-yl)methyl]cyclohexane-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.747488
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5728376
• LogD (pH = 7.4): 2.5728407
• Log P: 2.572841
• Molar Refractivity: 101.6293 cm^3
• Polarizability: 39.23813 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.81
• LOG S: -4.25
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 7