N-({1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase ID: 355993
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(c(nc2c(c1)cc(cc2)OC)O)CN1CC(CNC(=O)C)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)CN1CCC(C1)CNC(=O)C
• InChI: InChI=1S/C18H23N3O3/c1-12(22)19-9-13-5-6-21(10-13)11-15-7-14-8-16(24-2)3-4-17(14)20-18(15)23/h3-4,7-8,13H,5-6,9-11H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: DTNDHMQIKJBOHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC Traditional name: N-({1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• Synonyms: N-({1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.888979
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9789339
• LogD (pH = 7.4): -0.46541446
• Log P: 1.1867454
• Molar Refractivity: 92.2234 cm^3
• Polarizability: 36.79688 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 0.63
• LOG S: -2.14