1,6-dimethyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase ID: 678656
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(c(=O)c2c(n(c1)C)ccc(c2)C)C(=O)NCCC1OCCN(C1)C
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)c1cn(C)c2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C19H25N3O3/c1-13-4-5-17-15(10-13)18(23)16(12-22(17)3)19(24)20-7-6-14-11-21(2)8-9-25-14/h4-5,10,12,14H,6-9,11H2,1-3H3,(H,20,24)
• InChIKey: HCUWEEOBQLMOIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: 1,6-dimethyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-4-oxoquinoline-3-carboxamide
• Synonyms: 1,6-dimethyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.305754
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1904767
• LogD (pH = 7.4): 1.1725554
• Log P: 1.2231312
• Molar Refractivity: 98.7171 cm^3
• Polarizability: 37.109722 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.21
• LOG S: -3.19
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 4