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

• ChemBase ID: 861711
• Molecular Formular: C19H19N3O4
• Molecular Mass: 353.37186
• Monoisotopic Mass: 353.1375561
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NC[C@H]1OCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)NC[C@@H]1CCCO1
• InChI: InChI=1S/C19H19N3O4/c23-19(21-11-14-4-2-8-24-14)17-9-15(26-22-17)12-25-18-5-1-3-13-10-20-7-6-16(13)18/h1,3,5-7,9-10,14H,2,4,8,11-12H2,(H,21,23)/t14-/m0/s1
• InChIKey: MYSWOQYDEHGTIK-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(isoquinolin-5-yloxy)methyl]-N-[(2S)-oxolan-2-ylmethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[(isoquinolin-5-yloxy)methyl]-N-[(2S)-oxolan-2-ylmethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(isoquinolin-5-yloxy)methyl]-N-[(2S)-tetrahydrofuran-2-ylmethyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.149669
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4332117
• LogD (pH = 7.4): 1.474587
• Log P: 1.4751543
• Molar Refractivity: 94.6044 cm^3
• Polarizability: 37.053017 Å^3
• Polar Surface Area: 86.48 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: 0.04
• LOG S: -3.12
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6