N-[2-(azepan-1-yl)ethyl]-N-ethyl-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase ID: 429270
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(c(=O)c2c([nH]c1)c(ccc2)C)C(=O)N(CCN1CCCCCC1)CC
• Canonical SMILES: CCN(C(=O)c1c[nH]c2c(c1=O)cccc2C)CCN1CCCCCC1
• InChI: InChI=1S/C21H29N3O2/c1-3-24(14-13-23-11-6-4-5-7-12-23)21(26)18-15-22-19-16(2)9-8-10-17(19)20(18)25/h8-10,15H,3-7,11-14H2,1-2H3,(H,22,25)
• InChIKey: QHMORVKIOHJVQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)ethyl]-N-ethyl-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)ethyl]-N-ethyl-8-methyl-4-oxo-1H-quinoline-3-carboxamide
• Synonyms: N-(2-azepan-1-ylethyl)-N-ethyl-8-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.854479
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6162645
• LogD (pH = 7.4): 2.3015897
• Log P: 2.6033106
• Molar Refractivity: 107.2605 cm^3
• Polarizability: 40.097427 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: 2.36
• LOG S: -3.81
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5