5-[(isoquinolin-5-yloxy)methyl]-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 514523
• Molecular Formular: C25H30N4O3
• Molecular Mass: 434.5307
• Monoisotopic Mass: 434.23179084
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCC1(N2CCCCC2)CCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)NCC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C25H30N4O3/c30-24(27-18-25(10-2-3-11-25)29-13-4-1-5-14-29)22-15-20(32-28-22)17-31-23-8-6-7-19-16-26-12-9-21(19)23/h6-9,12,15-16H,1-5,10-11,13-14,17-18H2,(H,27,30)
• InChIKey: LJWYSMLZTNABLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(isoquinolin-5-yloxy)methyl]-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[(isoquinolin-5-yloxy)methyl]-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(5-isoquinolinyloxy)methyl]-N-{[1-(1-piperidinyl)cyclopentyl]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.158674
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.01505751
• LogD (pH = 7.4): 1.6939914
• Log P: 3.2040465
• Molar Refractivity: 122.8136 cm^3
• Polarizability: 48.196686 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.37
• LOG S: -5.36
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 7