N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 517166
• Molecular Formular: C22H26N4O4
• Molecular Mass: 410.46624
• Monoisotopic Mass: 410.19540533
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1noc(c1)COc1cccc2c1nccc2
• InChI: InChI=1S/C22H26N4O4/c27-14-17-7-1-2-11-26(17)12-10-24-22(28)19-13-18(30-25-19)15-29-20-8-3-5-16-6-4-9-23-21(16)20/h3-6,8-9,13,17,27H,1-2,7,10-12,14-15H2,(H,24,28)
• InChIKey: OMCHPBWKWQMRDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}-5-[(8-quinolinyloxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.164722
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.53680027
• LogD (pH = 7.4): 1.1796092
• Log P: 1.6810912
• Molar Refractivity: 112.1013 cm^3
• Polarizability: 44.032703 Å^3
• Polar Surface Area: 100.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.53
• LOG S: -3.79
• Polar Surface Area: 100.72 Å^2
• Rotatable Bonds: 8