N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 445741
• Molecular Formular: C23H28N4O4
• Molecular Mass: 424.49282
• Monoisotopic Mass: 424.2110554
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NCC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CNC(=O)c1noc(c1)COc1ccc2c(c1)cccn2
• InChI: InChI=1S/C23H28N4O4/c1-29-12-11-27-9-6-17(7-10-27)15-25-23(28)22-14-20(31-26-22)16-30-19-4-5-21-18(13-19)3-2-8-24-21/h2-5,8,13-14,17H,6-7,9-12,15-16H2,1H3,(H,25,28)
• InChIKey: JIUTYDRYEWOSPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-5-[(6-quinolinyloxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.177429
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3446693
• LogD (pH = 7.4): 0.32293612
• Log P: 1.882847
• Molar Refractivity: 117.2903 cm^3
• Polarizability: 45.93795 Å^3
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.32
• LOG S: -4.18
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 8