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

• ChemBase ID: 681351
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NCC(CN1CCCCCC1)O
• Canonical SMILES: OC(CN1CCCCCC1)CNC(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H27N3O3/c1-22-14-17(19(25)16-8-4-5-9-18(16)22)20(26)21-12-15(24)13-23-10-6-2-3-7-11-23/h4-5,8-9,14-15,24H,2-3,6-7,10-13H2,1H3,(H,21,26)
• InChIKey: XNPDYSBZXPSGFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(azepan-1-yl)-2-hydroxypropyl]-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: N-[3-(azepan-1-yl)-2-hydroxypropyl]-1-methyl-4-oxoquinoline-3-carboxamide
• Synonyms: N-(3-azepan-1-yl-2-hydroxypropyl)-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.431894
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4572871
• LogD (pH = 7.4): 0.28074178
• Log P: 1.4730833
• Molar Refractivity: 102.7713 cm^3
• Polarizability: 38.954063 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.13
• LOG S: -3.62
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 5