2-[4-(1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)morpholin-3-yl]acetamide

• ChemBase ID: 373812
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1C(CC(=O)N)COCC1
• Canonical SMILES: NC(=O)CC1COCCN1C(=O)c1cc2CCCCc2n(c1=O)C
• InChI: InChI=1S/C17H23N3O4/c1-19-14-5-3-2-4-11(14)8-13(16(19)22)17(23)20-6-7-24-10-12(20)9-15(18)21/h8,12H,2-7,9-10H2,1H3,(H2,18,21)
• InChIKey: VCKOWUHQHYWVQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)morpholin-3-yl]acetamide
• IUPAC Traditional name: 2-[4-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)morpholin-3-yl]acetamide
• Synonyms: 2-{4-[(1-methyl-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinyl)carbonyl]-3-morpholinyl}acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.31
• LOG S: -1.82
• Polar Surface Area: 94.63 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.833691
• LogD (pH = 7.4): -0.8336902
• Log P: -0.8336902
• Molar Refractivity: 89.4067 cm^3
• Polarizability: 33.75343 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.946565
• H Acceptors: 4