N-{2-[(6-ethyl-4-methylquinolin-2-yl)amino]ethyl}acetamide

• ChemBase ID: 552766
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: n1c2c(c(cc1NCCNC(=O)C)C)cc(cc2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(C)cc(n2)NCCNC(=O)C
• InChI: InChI=1S/C16H21N3O/c1-4-13-5-6-15-14(10-13)11(2)9-16(19-15)18-8-7-17-12(3)20/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: MCSDBFKOLUTMBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(6-ethyl-4-methylquinolin-2-yl)amino]ethyl}acetamide
• IUPAC Traditional name: N-{2-[(6-ethyl-4-methylquinolin-2-yl)amino]ethyl}acetamide
• Synonyms: N-{2-[(6-ethyl-4-methylquinolin-2-yl)amino]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.828096
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4091763
• LogD (pH = 7.4): 2.5747125
• Log P: 2.6914103
• Molar Refractivity: 82.5636 cm^3
• Polarizability: 32.041233 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.23
• LOG S: -3.94
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5