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

• ChemBase ID: 596002
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)N(CC1OCCCC1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc2c1ccnc2)CC1CCCCO1
• InChI: InChI=1S/C21H23N3O4/c1-24(12-16-6-2-3-10-26-16)21(25)18-13-28-20(23-18)14-27-19-7-4-5-15-11-22-9-8-17(15)19/h4-5,7-9,11,13,16H,2-3,6,10,12,14H2,1H3
• InChIKey: ZGAMUHIROGBATP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-(oxan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-(oxan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8322629
• LogD (pH = 7.4): 1.873354
• Log P: 1.8739103
• Molar Refractivity: 102.819 cm^3
• Polarizability: 40.725506 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.06
• LOG S: -3.24
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 6