N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 347825
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C25H27N3O3/c1-25(2)18-7-6-16(21(25)12-18)8-11-27-24(29)22-13-19(31-28-22)15-30-23-5-3-4-17-14-26-10-9-20(17)23/h3-6,9-10,13-14,18,21H,7-8,11-12,15H2,1-2H3,(H,27,29)/t18-,21-/m0/s1
• InChIKey: MIWZGWLUUBPAFE-RXVVDRJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-[(5-isoquinolinyloxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.176681
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3427513
• LogD (pH = 7.4): 3.384127
• Log P: 3.3846939
• Molar Refractivity: 119.3404 cm^3
• Polarizability: 46.42961 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.88
• LOG S: -6.71
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 7