N-(oxan-2-ylmethyl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 782329
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NCC1OCCCC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)NCC1CCCCO1
• InChI: InChI=1S/C20H21N3O4/c24-20(22-11-15-7-1-2-10-25-15)16-12-27-18(23-16)13-26-17-8-3-5-14-6-4-9-21-19(14)17/h3-6,8-9,12,15H,1-2,7,10-11,13H2,(H,22,24)
• InChIKey: UBRUGRLHQGRXDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-2-ylmethyl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-(oxan-2-ylmethyl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(8-quinolinyloxy)methyl]-N-(tetrahydro-2H-pyran-2-ylmethyl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.184642
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0351598
• LogD (pH = 7.4): 2.0360665
• Log P: 2.0360847
• Molar Refractivity: 97.5503 cm^3
• Polarizability: 38.89393 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: 2.65
• LOG S: -4.57
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 6