N-{3-[bis(2-hydroxyethyl)amino]propyl}-2,8-dimethylquinoline-4-carboxamide

• ChemBase ID: 689344
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: c1(c2c(nc(c1)C)c(ccc2)C)C(=O)NCCCN(CCO)CCO
• Canonical SMILES: OCCN(CCO)CCCNC(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C19H27N3O3/c1-14-5-3-6-16-17(13-15(2)21-18(14)16)19(25)20-7-4-8-22(9-11-23)10-12-24/h3,5-6,13,23-24H,4,7-12H2,1-2H3,(H,20,25)
• InChIKey: QQLNHOOVYKMZFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[bis(2-hydroxyethyl)amino]propyl}-2,8-dimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-{3-[bis(2-hydroxyethyl)amino]propyl}-2,8-dimethylquinoline-4-carboxamide
• Synonyms: N-{3-[bis(2-hydroxyethyl)amino]propyl}-2,8-dimethylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.980391
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.5186813
• LogD (pH = 7.4): -0.82627976
• Log P: 0.5484086
• Molar Refractivity: 99.0562 cm^3
• Polarizability: 38.962593 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.35
• LOG S: -3.72
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 9