N-[2-(azepan-1-yl)ethyl]-N-ethyl-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 757200
• Molecular Formular: C20H28FN3O2
• Molecular Mass: 361.4536232
• Monoisotopic Mass: 361.21655537
• SMILES: C1(C(=O)N(CCN2CCCCCC2)CC)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: CCN(C(=O)C1CC(=O)Nc2c1cc(F)cc2)CCN1CCCCCC1
• InChI: InChI=1S/C20H28FN3O2/c1-2-24(12-11-23-9-5-3-4-6-10-23)20(26)17-14-19(25)22-18-8-7-15(21)13-16(17)18/h7-8,13,17H,2-6,9-12,14H2,1H3,(H,22,25)
• InChIKey: JVYJGYBOYGQZSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)ethyl]-N-ethyl-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)ethyl]-N-ethyl-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: N-[2-(1-azepanyl)ethyl]-N-ethyl-6-fluoro-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933341
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.96857584
• LogD (pH = 7.4): 0.6582583
• Log P: 2.192862
• Molar Refractivity: 101.7685 cm^3
• Polarizability: 38.25006 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.86
• LOG S: -4.28
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5