2-{4-[(8-methoxyquinolin-2-yl)methyl]morpholin-3-yl}acetic acid

• ChemBase ID: 489236
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: N1(C(CC(=O)O)COCC1)Cc1nc2c(OC)cccc2cc1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCOCC1CC(=O)O
• InChI: InChI=1S/C17H20N2O4/c1-22-15-4-2-3-12-5-6-13(18-17(12)15)10-19-7-8-23-11-14(19)9-16(20)21/h2-6,14H,7-11H2,1H3,(H,20,21)
• InChIKey: GYISCXOKWXUPHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(8-methoxyquinolin-2-yl)methyl]morpholin-3-yl}acetic acid
• IUPAC Traditional name: {4-[(8-methoxyquinolin-2-yl)methyl]morpholin-3-yl}acetic acid
• Synonyms: {4-[(8-methoxy-2-quinolinyl)methyl]-3-morpholinyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.132779
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.78832257
• LogD (pH = 7.4): -1.681926
• Log P: -0.7393773
• Molar Refractivity: 83.9917 cm^3
• Polarizability: 34.35057 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.54
• LOG S: -4.04
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 5