4-hydroxy-2-{[(2-hydroxyethyl)[(2-methylphenyl)methyl]amino]methyl}quinoline-6-carboxamide

• ChemBase ID: 757914
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c12c(nc(cc2O)CN(Cc2c(C)cccc2)CCO)ccc(c1)C(=O)N
• Canonical SMILES: OCCN(Cc1ccccc1C)Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C21H23N3O3/c1-14-4-2-3-5-16(14)12-24(8-9-25)13-17-11-20(26)18-10-15(21(22)27)6-7-19(18)23-17/h2-7,10-11,25H,8-9,12-13H2,1H3,(H2,22,27)(H,23,26)
• InChIKey: UCDMLOZWFODKMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-{[(2-hydroxyethyl)[(2-methylphenyl)methyl]amino]methyl}quinoline-6-carboxamide
• IUPAC Traditional name: 4-hydroxy-2-{[(2-hydroxyethyl)[(2-methylphenyl)methyl]amino]methyl}quinoline-6-carboxamide
• Synonyms: 4-hydroxy-2-{[(2-hydroxyethyl)(2-methylbenzyl)amino]methyl}quinoline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.615905
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7976226
• LogD (pH = 7.4): 2.1022696
• Log P: 2.2486365
• Molar Refractivity: 105.0052 cm^3
• Polarizability: 41.249397 Å^3
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.99
• LOG S: -4.42
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 7