2,7,8-trimethyl-N-[(3S)-2-oxoazepan-3-yl]quinoline-4-carboxamide

• ChemBase ID: 353093
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c12c(c(C(=O)N[C@@H]3C(=O)NCCCC3)cc(n1)C)ccc(c2C)C
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1cc(C)nc2c1ccc(c2C)C
• InChI: InChI=1S/C19H23N3O2/c1-11-7-8-14-15(10-12(2)21-17(14)13(11)3)18(23)22-16-6-4-5-9-20-19(16)24/h7-8,10,16H,4-6,9H2,1-3H3,(H,20,24)(H,22,23)/t16-/m0/s1
• InChIKey: UXPCNWZZEUPENY-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,8-trimethyl-N-[(3S)-2-oxoazepan-3-yl]quinoline-4-carboxamide
• IUPAC Traditional name: 2,7,8-trimethyl-N-[(3S)-2-oxoazepan-3-yl]quinoline-4-carboxamide
• Synonyms: 2,7,8-trimethyl-N-[(3S)-2-oxo-3-azepanyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.084121
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3107836
• LogD (pH = 7.4): 2.3203456
• Log P: 2.320469
• Molar Refractivity: 93.3191 cm^3
• Polarizability: 36.59868 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.36
• LOG S: -2.73
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 2