5-[(isoquinolin-5-yloxy)methyl]-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 511201
• Molecular Formular: C20H18N4O3S
• Molecular Mass: 394.44692
• Monoisotopic Mass: 394.10996146
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NC(c1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)C(NC(=O)c1noc(c1)COc1cccc2c1ccnc2)C
• InChI: InChI=1S/C20H18N4O3S/c1-12(18-11-28-13(2)23-18)22-20(25)17-8-15(27-24-17)10-26-19-5-3-4-14-9-21-7-6-16(14)19/h3-9,11-12H,10H2,1-2H3,(H,22,25)
• InChIKey: CYECJBHHHYIPJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(isoquinolin-5-yloxy)methyl]-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[(isoquinolin-5-yloxy)methyl]-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(5-isoquinolinyloxy)methyl]-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.119497
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1703336
• LogD (pH = 7.4): 2.2125533
• Log P: 2.213132
• Molar Refractivity: 104.5831 cm^3
• Polarizability: 40.698036 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.51
• LOG S: -5.46
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 6