N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]oxane-4-carboxamide

• ChemBase ID: 606410
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: C(=O)(NC(Cn1cncc1)C(C)(C)C)C1CCOCC1
• Canonical SMILES: O=C(C1CCOCC1)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C15H25N3O2/c1-15(2,3)13(10-18-7-6-16-11-18)17-14(19)12-4-8-20-9-5-12/h6-7,11-13H,4-5,8-10H2,1-3H3,(H,17,19)
• InChIKey: OPJJENNUMXKOHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]oxane-4-carboxamide
• IUPAC Traditional name: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]oxane-4-carboxamide
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.59161
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.67194384
• LogD (pH = 7.4): 1.1363155
• Log P: 1.2033916
• Molar Refractivity: 77.8663 cm^3
• Polarizability: 30.418661 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.57
• LOG S: -1.73
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5