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

• ChemBase ID: 502484
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c1(C(=O)N(C2CCN(CC2)C)C)nc(oc1)COc1c2c(cncc2)ccc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1coc(n1)COc1cccc2c1ccnc2)C
• InChI: InChI=1S/C21H24N4O3/c1-24-10-7-16(8-11-24)25(2)21(26)18-13-28-20(23-18)14-27-19-5-3-4-15-12-22-9-6-17(15)19/h3-6,9,12-13,16H,7-8,10-11,14H2,1-2H3
• InChIKey: OOZLMRNBPYMCLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8140618
• LogD (pH = 7.4): -0.01038391
• Log P: 1.0375587
• Molar Refractivity: 105.4144 cm^3
• Polarizability: 41.554054 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.03
• LOG S: -3.26
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 5