5-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 503000
• Molecular Formular: C25H20N4O4
• Molecular Mass: 440.4507
• Monoisotopic Mass: 440.14845514
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc2c1ccnc2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C25H20N4O4/c1-29(15-19-12-22(27-32-19)17-6-3-2-4-7-17)25(30)23-13-20(33-28-23)16-31-24-9-5-8-18-14-26-11-10-21(18)24/h2-14H,15-16H2,1H3
• InChIKey: ONALTYRASJBFSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(5-isoquinolinyloxy)methyl]-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2803938
• LogD (pH = 7.4): 3.3217762
• Log P: 3.3223367
• Molar Refractivity: 121.9427 cm^3
• Polarizability: 48.07894 Å^3
• Polar Surface Area: 94.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.11
• LOG S: -5.11
• Polar Surface Area: 94.49 Å^2
• Rotatable Bonds: 7