8-[(3-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1,2-oxazol-5-yl)methoxy]quinoline

• ChemBase ID: 547463
• Molecular Formular: C25H25N5O3
• Molecular Mass: 443.4977
• Monoisotopic Mass: 443.19573969
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C25H25N5O3/c1-18-5-3-9-26-22(18)16-29-11-13-30(14-12-29)25(31)21-15-20(33-28-21)17-32-23-8-2-6-19-7-4-10-27-24(19)23/h2-10,15H,11-14,16-17H2,1H3
• InChIKey: QKNHMMBFCKNNHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1,2-oxazol-5-yl)methoxy]quinoline
• IUPAC Traditional name: 8-[(3-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1,2-oxazol-5-yl)methoxy]quinoline
• Synonyms: 8-{[3-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}carbonyl)-5-isoxazolyl]methoxy}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2964277
• LogD (pH = 7.4): 2.6090143
• Log P: 2.614905
• Molar Refractivity: 123.8992 cm^3
• Polarizability: 48.341156 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.45
• LOG S: -3.72
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 6