3-{[(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl](propan-2-yl)amino}propanamide

• ChemBase ID: 361389
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN(CCC(=O)N)C(C)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN(C(C)C)CCC(=O)N
• InChI: InChI=1S/C17H23N3O3/c1-11(2)20(7-6-16(18)21)10-13-8-12-9-14(23-3)4-5-15(12)19-17(13)22/h4-5,8-9,11H,6-7,10H2,1-3H3,(H2,18,21)(H,19,22)
• InChIKey: JTMADZCCSKUNNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl](propan-2-yl)amino}propanamide
• IUPAC Traditional name: 3-{isopropyl[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino}propanamide
• Synonyms: 3-{isopropyl[(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.06823
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3056762
• LogD (pH = 7.4): -0.7641767
• Log P: 0.94443333
• Molar Refractivity: 91.3746 cm^3
• Polarizability: 34.29715 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -2.61
• Polar Surface Area: 88.42 Å^2
• Rotatable Bonds: 7