5-{[benzyl(methyl)amino]methyl}-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 785156
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NC1CC(=O)Nc2c1cccc2
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NC1CC(=O)Nc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H22N4O3/c1-26(13-15-7-3-2-4-8-15)14-16-11-20(25-29-16)22(28)24-19-12-21(27)23-18-10-6-5-9-17(18)19/h2-11,19H,12-14H2,1H3,(H,23,27)(H,24,28)
• InChIKey: IUTZHSZDYVGKOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[benzyl(methyl)amino]methyl}-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[benzyl(methyl)amino]methyl}-N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[benzyl(methyl)amino]methyl}-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.2357235
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7797934
• LogD (pH = 7.4): 2.1815138
• Log P: 2.3441212
• Molar Refractivity: 111.422 cm^3
• Polarizability: 41.38304 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.05
• LOG S: -2.94
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 6