2-({[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}methyl)-4-hydroxyquinoline-6-carboxamide

• ChemBase ID: 784345
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c1(cc(no1)CN(Cc1nc2c(cc(C(=O)N)cc2)c(c1)O)C)C1CC1
• Canonical SMILES: CN(Cc1noc(c1)C1CC1)Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C19H20N4O3/c1-23(10-14-8-18(26-22-14)11-2-3-11)9-13-7-17(24)15-6-12(19(20)25)4-5-16(15)21-13/h4-8,11H,2-3,9-10H2,1H3,(H2,20,25)(H,21,24)
• InChIKey: YRKNSVOKIKKFFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}methyl)-4-hydroxyquinoline-6-carboxamide
• IUPAC Traditional name: 2-({[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}methyl)-4-hydroxyquinoline-6-carboxamide
• Synonyms: 2-{[[(5-cyclopropylisoxazol-3-yl)methyl](methyl)amino]methyl}-4-hydroxyquinoline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.592654
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3246067
• LogD (pH = 7.4): 1.4889777
• Log P: 1.4946651
• Molar Refractivity: 96.9346 cm^3
• Polarizability: 37.718143 Å^3
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.56
• LOG S: -3.1
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 6