2-[(8-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)formamido]-N-(propan-2-yl)acetamide

• ChemBase ID: 441766
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: c12NC(=O)CC(c1cccc2OC)C(=O)NCC(=O)NC(C)C
• Canonical SMILES: COc1cccc2c1NC(=O)CC2C(=O)NCC(=O)NC(C)C
• InChI: InChI=1S/C16H21N3O4/c1-9(2)18-14(21)8-17-16(22)11-7-13(20)19-15-10(11)5-4-6-12(15)23-3/h4-6,9,11H,7-8H2,1-3H3,(H,17,22)(H,18,21)(H,19,20)
• InChIKey: VEZSNIACFDJBSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(8-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)formamido]-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-isopropyl-2-[(8-methoxy-2-oxo-3,4-dihydro-1H-quinolin-4-yl)formamido]acetamide
• Synonyms: N-[2-(isopropylamino)-2-oxoethyl]-8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.062438
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.3334748
• LogD (pH = 7.4): -0.33348352
• Log P: -0.3334747
• Molar Refractivity: 85.5788 cm^3
• Polarizability: 32.35752 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.01
• LOG S: -2.83
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 5