N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 415713
• Molecular Formular: C23H25N5O3
• Molecular Mass: 419.4763
• Monoisotopic Mass: 419.19573969
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C23H25N5O3/c1-23(2,3)21(13-28-10-9-25-15-28)26-22(29)19-11-17(31-27-19)14-30-20-6-4-5-16-12-24-8-7-18(16)20/h4-12,15,21H,13-14H2,1-3H3,(H,26,29)
• InChIKey: HQUNWFAPXKPUQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-5-[(5-isoquinolinyloxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.277247
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0721738
• LogD (pH = 7.4): 2.5779219
• Log P: 2.6455631
• Molar Refractivity: 116.1027 cm^3
• Polarizability: 45.328873 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.98
• LOG S: -4.99
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 8